GENERAL INFO

Title: /homoconjugation CS-12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275158
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H7O2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -497.311877530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0897 5.7664 2.6382 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0024 -73.1623 -66.4335 6.0718 4.9784 -1.5653

JOB |

Energies

Energy Value Units
SCF Done: -497.311877530 Eh
Zero-point correction 0.135854 Eh
Thermal correction to Energy 0.144064 Eh
Thermal correction to Enthalpy 0.145008 Eh
Thermal correction to Gibbs Free Energy 0.102880 Eh
Sum of electronic and zero-point Energies -497.176024 Eh
Sum of electronic and thermal Energies -497.167814 Eh
Sum of electronic and thermal Enthalpies -497.166870 Eh
Sum of electronic and thermal Free Energies -497.208998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0897 5.7664 2.6382 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0023 -73.1623 -66.4335 6.0718 4.9784 -1.5653

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