GENERAL INFO

Title: /homoconjugation CS-28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275174
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C10H9O
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: -461.375074862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9083 -2.3455 -1.8687 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1770 -81.4276 -73.7042 -2.7092 -3.1802 4.3399

JOB |

Energies

Energy Value Units
SCF Done: -461.375074862 Eh
Zero-point correction 0.157737 Eh
Thermal correction to Energy 0.166621 Eh
Thermal correction to Enthalpy 0.167565 Eh
Thermal correction to Gibbs Free Energy 0.124466 Eh
Sum of electronic and zero-point Energies -461.217338 Eh
Sum of electronic and thermal Energies -461.208454 Eh
Sum of electronic and thermal Enthalpies -461.207510 Eh
Sum of electronic and thermal Free Energies -461.250608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9083 -2.3455 -1.8687 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1770 -81.4276 -73.7042 -2.7092 -3.1802 4.3399

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