GENERAL INFO

Title: /homoconjugation CS-37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275183
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H12
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -349.879773374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.7694 0.3069 0.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3471 -51.4600 -55.7704 0.0027 -0.0004 0.5511

JOB |

Energies

Energy Value Units
SCF Done: -349.879773374 Eh
Zero-point correction 0.187726 Eh
Thermal correction to Energy 0.194841 Eh
Thermal correction to Enthalpy 0.195785 Eh
Thermal correction to Gibbs Free Energy 0.156350 Eh
Sum of electronic and zero-point Energies -349.692047 Eh
Sum of electronic and thermal Energies -349.684933 Eh
Sum of electronic and thermal Enthalpies -349.683988 Eh
Sum of electronic and thermal Free Energies -349.723423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.7694 0.3069 0.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3471 -51.4600 -55.7704 0.0027 -0.0004 0.5511

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