GENERAL INFO

Title: 000043366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 2
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: -614.136982122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7532 4.0159 0.0004 4.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3050 -88.7826 -84.2896 2.1293 -0.0014 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -614.136929761 Eh
Zero-point correction 0.206090 Eh
Thermal correction to Energy 0.219174 Eh
Thermal correction to Enthalpy 0.220118 Eh
Thermal correction to Gibbs Free Energy 0.167036 Eh
Sum of electronic and zero-point Energies -613.930840 Eh
Sum of electronic and thermal Energies -613.917756 Eh
Sum of electronic and thermal Enthalpies -613.916812 Eh
Sum of electronic and thermal Free Energies -613.969894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7297 3.7022 0.0004 4.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8498 -88.3513 -84.2876 -3.9197 -0.0011 0.0011

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