GENERAL INFO

Title: 000143038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 1
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: -538.917282121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2510 -0.1508 0.1148 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0994 -72.7910 -77.8129 -3.1159 -0.9439 0.0631

JOB |

Energies

Energy Value Units
SCF Done: -538.917307655 Eh
Zero-point correction 0.204585 Eh
Thermal correction to Energy 0.214817 Eh
Thermal correction to Enthalpy 0.215761 Eh
Thermal correction to Gibbs Free Energy 0.169021 Eh
Sum of electronic and zero-point Energies -538.712723 Eh
Sum of electronic and thermal Energies -538.702491 Eh
Sum of electronic and thermal Enthalpies -538.701546 Eh
Sum of electronic and thermal Free Energies -538.748286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2431 0.2172 -0.0873 1.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9523 -73.0741 -77.8406 2.5567 0.7143 0.0399

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