Title: | Monoterpenes-46-G4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193056 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Pahima, Efrat |
Formula: | C10H16 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4 |
Temperature | 298.150 298.150 K |
Pressure | 1.00000 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -390.681131025 | Eh |
Zero-point correction | 0.231325 | Eh |
Thermal correction to Energy | 0.243540 | Eh |
Thermal correction to Enthalpy | 0.244484 | Eh |
Thermal correction to Gibbs Free Energy | 0.192207 | Eh |
Sum of electronic and zero-point Energies | -390.449806 | Eh |
Sum of electronic and thermal Energies | -390.437591 | Eh |
Sum of electronic and thermal Enthalpies | -390.436647 | Eh |
Sum of electronic and thermal Free Energies | -390.488924 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3532 | 0.1686 | 0.0151 | 0.3916 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.9173 | -60.5478 | -65.4417 | -0.5716 | 1.6525 | 0.0580 |
Energy | Value | Units |
---|---|---|
SCF Done: | -390.681131025 | Eh |
Zero-point correction | 0.231325 | Eh |
Thermal correction to Energy | 0.243540 | Eh |
Thermal correction to Enthalpy | 0.244484 | Eh |
Thermal correction to Gibbs Free Energy | 0.192207 | Eh |
Sum of electronic and zero-point Energies | -390.449806 | Eh |
Sum of electronic and thermal Energies | -390.437591 | Eh |
Sum of electronic and thermal Enthalpies | -390.436647 | Eh |
Sum of electronic and thermal Free Energies | -390.488924 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3532 | 0.1686 | 0.0151 | 0.3917 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.9174 | -60.5477 | -65.4416 | -0.5716 | 1.6525 | 0.0580 |
Energy | Value | Units |
---|---|---|
SCF Done: | -387.939426483 | Eh |
alpha-alpha | T2 = | 0.5583856624e-01 | E2 = | -0.1574651800e+00 |
alpha-beta | T2 = | 0.3426825258e+00 | E2 = | -0.9711822003e+00 |
beta-beta | T2 = | 0.5583856624e-01 | E2 = | -0.1574651800e+00 |
ANorm | 0.1205968349e+01 | |||
E2 | -0.1286112560e+01 | |||
EUMP2 | -0.38922553904338e+03 |
Energy | Value | Units |
---|---|---|
HF | -387.9394265 | Eh |
MP2 | -389.225539 | Eh |
MP3 | -389.306288 | Eh |
MP4D | -389.3399981 | Eh |
MP4DQ | -389.3129099 | Eh |
MP4SDTQ | -389.375672 | Eh |
MP4SDQ | -389.3255451 | Eh |
CCSD | -389.3279217 | Eh |
CCSD(T) | -389.3794932 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2821 | 0.1698 | 0.0217 | 0.3300 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.6901 | -60.8865 | -67.3963 | -0.6334 | 2.1849 | 0.0779 |
Energy | Value | Units |
---|---|---|
SCF Done: | -387.949210245 | Eh |
alpha-alpha | T2 = | 0.5778274671e-01 | E2 = | -0.1598521571e+00 |
alpha-beta | T2 = | 0.3485153556e+00 | E2 = | -0.9796087763e+00 |
beta-beta | T2 = | 0.5778274671e-01 | E2 = | -0.1598521571e+00 |
ANorm | 0.1209992086e+01 | |||
E2 | -0.1299313091e+01 | |||
EUMP2 | -0.38924852333550e+03 |
Energy | Value | Units |
---|---|---|
HF | -387.9492102 | Eh |
MP2 | -389.2485233 | Eh |
MP3 | -389.3279392 | Eh |
MP4D | -389.3618967 | Eh |
MP4DQ | -389.3337951 | Eh |
MP4SDQ | -389.3468201 | Eh |
MP4SDTQ | -389.3993715 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3907 | 0.1792 | 0.0446 | 0.4321 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.8535 | -61.8955 | -69.0990 | -0.8710 | 2.4420 | 0.1033 |
Energy | Value | Units |
---|---|---|
SCF Done: | -387.986834039 | Eh |
alpha-alpha | T2 = | 0.6458307978e-01 | E2 = | -0.1837846248e+00 |
alpha-beta | T2 = | 0.3964199515e+00 | E2 = | -0.1210846186e+01 |
beta-beta | T2 = | 0.6458307978e-01 | E2 = | -0.1837846248e+00 |
ANorm | 0.1235146190e+01 | |||
E2 | -0.1578415435e+01 | |||
EUMP2 | -0.38956524947471e+03 |
Energy | Value | Units |
---|---|---|
HF | -387.986834 | Eh |
MP2 | -389.5652495 | Eh |
MP3 | -389.6563438 | Eh |
MP4D | -389.6937228 | Eh |
MP4DQ | -389.6518984 | Eh |
MP4SDQ | -389.6636586 | Eh |
MP4SDTQ | -389.7338868 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3060 | 0.1804 | 0.0188 | 0.3557 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.3859 | -60.6325 | -66.7253 | -0.6498 | 2.0435 | 0.0381 |
Energy | Value | Units |
---|---|---|
SCF Done: | -388.068636785 | Eh |
alpha-alpha | T2 = | 0.6921726624e-01 | E2 = | -0.2139743481e+00 |
alpha-beta | T2 = | 0.4231158602e+00 | E2 = | -0.1668971242e+01 |
beta-beta | T2 = | 0.6921726624e-01 | E2 = | -0.2139743481e+00 |
ANorm | 0.1249620099e+01 | |||
E2 | -0.2096919939e+01 | |||
EUMP2 | -0.39016555672319e+03 |
Energy | Value | Units |
---|---|---|
HF | -388.0686368 | Eh |
MP2 | -390.1655567 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4188 | 0.1864 | 0.0360 | 0.4598 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.4462 | -61.4331 | -68.4167 | -0.9640 | 2.3418 | 0.0634 |
Energy | Value | Units |
---|---|---|
SCF Done: | -388.099482457 | Eh |
Energy | Value | Units |
---|---|---|
HF | -388.0994825 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4130 | 0.1840 | 0.0375 | 0.4537 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.4701 | -61.4636 | -68.3132 | -0.9329 | 2.3023 | 0.0595 |