GENERAL INFO

Title: 000153868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98014
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: -614.011312144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8532 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6638 -81.1439 -78.7682 -0.9250 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -614.011281505 Eh
Zero-point correction 0.207699 Eh
Thermal correction to Energy 0.218710 Eh
Thermal correction to Enthalpy 0.219654 Eh
Thermal correction to Gibbs Free Energy 0.170677 Eh
Sum of electronic and zero-point Energies -613.803583 Eh
Sum of electronic and thermal Energies -613.792571 Eh
Sum of electronic and thermal Enthalpies -613.791627 Eh
Sum of electronic and thermal Free Energies -613.840605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.8532 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6104 -81.1984 -78.8727 0.5371 -0.0001 -0.0001

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