GENERAL INFO

Title: 000048227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30550
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: -614.137120210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0921 4.3732 0.4460 4.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2303 -85.1078 -84.2713 5.5939 1.7676 1.6439

JOB |

Energies

Energy Value Units
SCF Done: -614.137119179 Eh
Zero-point correction 0.207580 Eh
Thermal correction to Energy 0.219937 Eh
Thermal correction to Enthalpy 0.220881 Eh
Thermal correction to Gibbs Free Energy 0.168484 Eh
Sum of electronic and zero-point Energies -613.929540 Eh
Sum of electronic and thermal Energies -613.917182 Eh
Sum of electronic and thermal Enthalpies -613.916238 Eh
Sum of electronic and thermal Free Energies -613.968635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0402 -4.4200 0.0453 4.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4571 -85.2403 -84.5971 -4.9205 -1.2946 1.8997

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