GENERAL INFO

Title: 000140823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73833
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: -614.042937813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 4.7669 -0.0012 4.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3698 -92.5168 -81.1654 0.0089 -0.0255 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -614.042937806 Eh
Zero-point correction 0.205919 Eh
Thermal correction to Energy 0.218045 Eh
Thermal correction to Enthalpy 0.218990 Eh
Thermal correction to Gibbs Free Energy 0.167820 Eh
Sum of electronic and zero-point Energies -613.837018 Eh
Sum of electronic and thermal Energies -613.824892 Eh
Sum of electronic and thermal Enthalpies -613.823948 Eh
Sum of electronic and thermal Free Energies -613.875118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0000 -4.7669 4.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3698 -81.1654 -92.8559 -0.0279 0.0014 0.0000

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