Title: | Monoterpenes-31-G4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193071 |
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: | -390.690510859 | Eh |
Zero-point correction | 0.234614 | Eh |
Thermal correction to Energy | 0.244990 | Eh |
Thermal correction to Enthalpy | 0.245934 | Eh |
Thermal correction to Gibbs Free Energy | 0.200200 | Eh |
Sum of electronic and zero-point Energies | -390.455897 | Eh |
Sum of electronic and thermal Energies | -390.445521 | Eh |
Sum of electronic and thermal Enthalpies | -390.444577 | Eh |
Sum of electronic and thermal Free Energies | -390.490311 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0451 | 0.1953 | 0.1087 | 0.2280 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.1154 | -62.8607 | -62.9909 | -0.0802 | -0.9732 | 0.5232 |
Energy | Value | Units |
---|---|---|
SCF Done: | -390.690510859 | Eh |
Zero-point correction | 0.234614 | Eh |
Thermal correction to Energy | 0.244990 | Eh |
Thermal correction to Enthalpy | 0.245934 | Eh |
Thermal correction to Gibbs Free Energy | 0.200199 | Eh |
Sum of electronic and zero-point Energies | -390.455897 | Eh |
Sum of electronic and thermal Energies | -390.445521 | Eh |
Sum of electronic and thermal Enthalpies | -390.444577 | Eh |
Sum of electronic and thermal Free Energies | -390.490311 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0451 | 0.1953 | 0.1087 | 0.2280 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.1154 | -62.8607 | -62.9909 | -0.0802 | -0.9732 | 0.5232 |
Energy | Value | Units |
---|---|---|
SCF Done: | -387.950309742 | Eh |
alpha-alpha | T2 = | 0.5751323125e-01 | E2 = | -0.1635955514e+00 |
alpha-beta | T2 = | 0.3356498513e+00 | E2 = | -0.9801389624e+00 |
beta-beta | T2 = | 0.5751323125e-01 | E2 = | -0.1635955514e+00 |
ANorm | 0.1204440249e+01 | |||
E2 | -0.1307330065e+01 | |||
EUMP2 | -0.38925763980762e+03 |
Energy | Value | Units |
---|---|---|
HF | -387.9503097 | Eh |
MP2 | -389.2576398 | Eh |
MP3 | -389.331733 | Eh |
MP4D | -389.3646886 | Eh |
MP4DQ | -389.3379162 | Eh |
MP4SDTQ | -389.4007395 | Eh |
MP4SDQ | -389.3493155 | Eh |
CCSD | -389.3507935 | Eh |
CCSD(T) | -389.402173 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0151 | 0.1574 | 0.0972 | 0.1856 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.0047 | -63.8077 | -64.0797 | 0.1615 | -1.2725 | 0.6872 |
Energy | Value | Units |
---|---|---|
SCF Done: | -387.955966321 | Eh |
alpha-alpha | T2 = | 0.5931061017e-01 | E2 = | -0.1660541263e+00 |
alpha-beta | T2 = | 0.3410987694e+00 | E2 = | -0.9892417650e+00 |
beta-beta | T2 = | 0.5931061017e-01 | E2 = | -0.1660541263e+00 |
ANorm | 0.1208188723e+01 | |||
E2 | -0.1321350018e+01 | |||
EUMP2 | -0.38927731633830e+03 |
Energy | Value | Units |
---|---|---|
HF | -387.9559663 | Eh |
MP2 | -389.2773163 | Eh |
MP3 | -389.3499908 | Eh |
MP4D | -389.3834726 | Eh |
MP4DQ | -389.3558295 | Eh |
MP4SDQ | -389.3680623 | Eh |
MP4SDTQ | -389.4218966 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0560 | 0.2318 | 0.1810 | 0.2994 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.9285 | -64.7965 | -65.0860 | -0.0146 | -1.4923 | 0.7142 |
Energy | Value | Units |
---|---|---|
SCF Done: | -387.995085408 | Eh |
alpha-alpha | T2 = | 0.6615707158e-01 | E2 = | -0.1907944377e+00 |
alpha-beta | T2 = | 0.3886762669e+00 | E2 = | -0.1222578018e+01 |
beta-beta | T2 = | 0.6615707158e-01 | E2 = | -0.1907944377e+00 |
ANorm | 0.1233284400e+01 | |||
E2 | -0.1604166893e+01 | |||
EUMP2 | -0.38959925230172e+03 |
Energy | Value | Units |
---|---|---|
HF | -387.9950854 | Eh |
MP2 | -389.5992523 | Eh |
MP3 | -389.6817839 | Eh |
MP4D | -389.7188994 | Eh |
MP4DQ | -389.6776621 | Eh |
MP4SDQ | -389.6886255 | Eh |
MP4SDTQ | -389.7611413 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0138 | 0.1593 | 0.1015 | 0.1894 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.6726 | -63.4676 | -63.6652 | 0.0787 | -1.1673 | 0.6778 |
Energy | Value | Units |
---|---|---|
SCF Done: | -388.070943300 | Eh |
alpha-alpha | T2 = | 0.7040491672e-01 | E2 = | -0.2209021442e+00 |
alpha-beta | T2 = | 0.4143735261e+00 | E2 = | -0.1680829146e+01 |
beta-beta | T2 = | 0.7040491672e-01 | E2 = | -0.2209021442e+00 |
ANorm | 0.1247069910e+01 | |||
E2 | -0.2122633434e+01 | |||
EUMP2 | -0.39019357673416e+03 |
Energy | Value | Units |
---|---|---|
HF | -388.0709433 | Eh |
MP2 | -390.1935767 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0829 | 0.2508 | 0.1842 | 0.3220 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.4576 | -64.3391 | -64.5576 | -0.0909 | -1.4783 | 0.6605 |
Energy | Value | Units |
---|---|---|
SCF Done: | -388.100862782 | Eh |
Energy | Value | Units |
---|---|---|
HF | -388.1008628 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0818 | 0.2476 | 0.1817 | 0.3179 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.4670 | -64.3245 | -64.5302 | -0.0848 | -1.4669 | 0.6541 |