GENERAL INFO

Title: 000079627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51198
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: -614.103431040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2938 -76.4985 -87.2831 -13.3773 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -614.103417449 Eh
Zero-point correction 0.207575 Eh
Thermal correction to Energy 0.220003 Eh
Thermal correction to Enthalpy 0.220947 Eh
Thermal correction to Gibbs Free Energy 0.169002 Eh
Sum of electronic and zero-point Energies -613.895842 Eh
Sum of electronic and thermal Energies -613.883415 Eh
Sum of electronic and thermal Enthalpies -613.882470 Eh
Sum of electronic and thermal Free Energies -613.934415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0016 -76.7912 -87.2829 -13.1624 0.0005 -0.0001

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