Title: | Monoterpenes-30-G4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193072 |
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: | -390.689546387 | Eh |
Zero-point correction | 0.235093 | Eh |
Thermal correction to Energy | 0.245045 | Eh |
Thermal correction to Enthalpy | 0.245989 | Eh |
Thermal correction to Gibbs Free Energy | 0.200821 | Eh |
Sum of electronic and zero-point Energies | -390.454453 | Eh |
Sum of electronic and thermal Energies | -390.444502 | Eh |
Sum of electronic and thermal Enthalpies | -390.443557 | Eh |
Sum of electronic and thermal Free Energies | -390.488725 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6590 | 0.0310 | 0.0758 | 0.6641 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.2957 | -61.1878 | -63.2875 | -0.3165 | 0.1230 | 1.5889 |
Energy | Value | Units |
---|---|---|
SCF Done: | -390.689546387 | Eh |
Zero-point correction | 0.235093 | Eh |
Thermal correction to Energy | 0.245045 | Eh |
Thermal correction to Enthalpy | 0.245989 | Eh |
Thermal correction to Gibbs Free Energy | 0.200821 | Eh |
Sum of electronic and zero-point Energies | -390.454453 | Eh |
Sum of electronic and thermal Energies | -390.444502 | Eh |
Sum of electronic and thermal Enthalpies | -390.443557 | Eh |
Sum of electronic and thermal Free Energies | -390.488725 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6590 | 0.0310 | 0.0758 | 0.6641 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.2957 | -61.1878 | -63.2875 | -0.3165 | 0.1230 | 1.5889 |
Energy | Value | Units |
---|---|---|
SCF Done: | -387.951655310 | Eh |
alpha-alpha | T2 = | 0.5711853149e-01 | E2 = | -0.1630607549e+00 |
alpha-beta | T2 = | 0.3346194086e+00 | E2 = | -0.9788982305e+00 |
beta-beta | T2 = | 0.5711853149e-01 | E2 = | -0.1630607549e+00 |
ANorm | 0.1203684540e+01 | |||
E2 | -0.1305019740e+01 | |||
EUMP2 | -0.38925667505041e+03 |
Energy | Value | Units |
---|---|---|
HF | -387.9516553 | Eh |
MP2 | -389.2566751 | Eh |
MP3 | -389.3312195 | Eh |
MP4D | -389.3640953 | Eh |
MP4DQ | -389.3378805 | Eh |
MP4SDTQ | -389.3999843 | Eh |
MP4SDQ | -389.349295 | Eh |
CCSD | -389.3506907 | Eh |
CCSD(T) | -389.4016773 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6125 | 0.0261 | 0.0594 | 0.6160 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.9384 | -62.0879 | -64.5114 | -0.2632 | 0.0955 | 1.8147 |
Energy | Value | Units |
---|---|---|
SCF Done: | -387.958012049 | Eh |
alpha-alpha | T2 = | 0.5896721804e-01 | E2 = | -0.1655684996e+00 |
alpha-beta | T2 = | 0.3402547462e+00 | E2 = | -0.9882310129e+00 |
beta-beta | T2 = | 0.5896721804e-01 | E2 = | -0.1655684996e+00 |
ANorm | 0.1207555043e+01 | |||
E2 | -0.1319368012e+01 | |||
EUMP2 | -0.38927738006156e+03 |
Energy | Value | Units |
---|---|---|
HF | -387.958012 | Eh |
MP2 | -389.2773801 | Eh |
MP3 | -389.3504704 | Eh |
MP4D | -389.3838604 | Eh |
MP4DQ | -389.3567452 | Eh |
MP4SDQ | -389.3689436 | Eh |
MP4SDTQ | -389.4220902 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7133 | 0.0268 | 0.0485 | 0.7154 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.1691 | -62.8004 | -65.6451 | -0.3293 | 0.1283 | 2.0102 |
Energy | Value | Units |
---|---|---|
SCF Done: | -387.996422098 | Eh |
alpha-alpha | T2 = | 0.6584311066e-01 | E2 = | -0.1904197629e+00 |
alpha-beta | T2 = | 0.3879771886e+00 | E2 = | -0.1221840632e+01 |
beta-beta | T2 = | 0.6584311066e-01 | E2 = | -0.1904197629e+00 |
ANorm | 0.1232746288e+01 | |||
E2 | -0.1602680158e+01 | |||
EUMP2 | -0.38959910225545e+03 |
Energy | Value | Units |
---|---|---|
HF | -387.9964221 | Eh |
MP2 | -389.5991023 | Eh |
MP3 | -389.6823128 | Eh |
MP4D | -389.7193409 | Eh |
MP4DQ | -389.6786219 | Eh |
MP4SDQ | -389.6895129 | Eh |
MP4SDTQ | -389.7612413 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6499 | 0.0184 | 0.0564 | 0.6526 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.7373 | -61.7505 | -64.0517 | -0.3011 | 0.1296 | 1.7601 |
Energy | Value | Units |
---|---|---|
SCF Done: | -388.073245786 | Eh |
alpha-alpha | T2 = | 0.7017307870e-01 | E2 = | -0.2205826098e+00 |
alpha-beta | T2 = | 0.4138359542e+00 | E2 = | -0.1680189314e+01 |
beta-beta | T2 = | 0.7017307870e-01 | E2 = | -0.2205826098e+00 |
ANorm | 0.1246668405e+01 | |||
E2 | -0.2121354534e+01 | |||
EUMP2 | -0.39019460031993e+03 |
Energy | Value | Units |
---|---|---|
HF | -388.0732458 | Eh |
MP2 | -390.1946003 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7585 | 0.0219 | 0.0457 | 0.7602 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.7509 | -62.4371 | -65.0738 | -0.3572 | 0.1425 | 1.9036 |
Energy | Value | Units |
---|---|---|
SCF Done: | -388.103060651 | Eh |
Energy | Value | Units |
---|---|---|
HF | -388.1030607 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7561 | 0.0199 | 0.0486 | 0.7579 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.7448 | -62.4269 | -65.0431 | -0.3578 | 0.1472 | 1.9127 |