GENERAL INFO

Title: 000114767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -690.237630617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 1.7567 -0.0014 1.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5013 -88.1266 -98.2903 0.0094 -5.5261 -0.0501

JOB |

Energies

Energy Value Units
SCF Done: -690.237630230 Eh
Zero-point correction 0.220391 Eh
Thermal correction to Energy 0.233406 Eh
Thermal correction to Enthalpy 0.234350 Eh
Thermal correction to Gibbs Free Energy 0.181383 Eh
Sum of electronic and zero-point Energies -690.017239 Eh
Sum of electronic and thermal Energies -690.004224 Eh
Sum of electronic and thermal Enthalpies -690.003280 Eh
Sum of electronic and thermal Free Energies -690.056247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 1.7567 -0.0004 1.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5126 -87.8638 -98.2792 -0.0403 -5.5491 0.0479

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