GENERAL INFO

Title: 000266813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -538.965333870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8908 2.2653 -1.6981 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2474 -77.6883 -78.4885 1.4061 -1.1082 -1.5038

JOB |

Energies

Energy Value Units
SCF Done: -538.965315363 Eh
Zero-point correction 0.204301 Eh
Thermal correction to Energy 0.215214 Eh
Thermal correction to Enthalpy 0.216158 Eh
Thermal correction to Gibbs Free Energy 0.166844 Eh
Sum of electronic and zero-point Energies -538.761014 Eh
Sum of electronic and thermal Energies -538.750101 Eh
Sum of electronic and thermal Enthalpies -538.749157 Eh
Sum of electronic and thermal Free Energies -538.798471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6429 -2.8969 -0.0653 2.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8721 -75.5064 -79.6027 2.8424 0.8073 0.3729

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