GENERAL INFO

Title: 000052307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 1
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: -615.095829906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3789 1.1640 1.4449 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9436 -72.2710 -94.3070 -5.2216 -4.9211 3.6668

JOB |

Energies

Energy Value Units
SCF Done: -615.095821474 Eh
Zero-point correction 0.215985 Eh
Thermal correction to Energy 0.227962 Eh
Thermal correction to Enthalpy 0.228906 Eh
Thermal correction to Gibbs Free Energy 0.177840 Eh
Sum of electronic and zero-point Energies -614.879836 Eh
Sum of electronic and thermal Energies -614.867859 Eh
Sum of electronic and thermal Enthalpies -614.866915 Eh
Sum of electronic and thermal Free Energies -614.917981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4482 -1.0900 1.4348 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6107 -72.9283 -94.3851 -4.9882 4.5328 -3.6804

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