GENERAL INFO

Title: /homoconjugation CS-35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275181
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C10H12
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: -387.931896781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.6678 -0.7823 1.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2890 -61.5687 -54.3343 -0.0000 -0.0006 0.4592

JOB |

Energies

Energy Value Units
SCF Done: -387.931896781 Eh
Zero-point correction 0.192055 Eh
Thermal correction to Energy 0.200250 Eh
Thermal correction to Enthalpy 0.201194 Eh
Thermal correction to Gibbs Free Energy 0.159035 Eh
Sum of electronic and zero-point Energies -387.739842 Eh
Sum of electronic and thermal Energies -387.731647 Eh
Sum of electronic and thermal Enthalpies -387.730703 Eh
Sum of electronic and thermal Free Energies -387.772862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.6678 -0.7823 1.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2890 -61.5687 -54.3343 -0.0000 -0.0006 0.4592

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