GENERAL INFO

Title: 000053667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -537.792033514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7502 2.6434 0.0010 4.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3780 -67.6102 -79.9419 -10.5542 -0.0048 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -537.792031531 Eh
Zero-point correction 0.181316 Eh
Thermal correction to Energy 0.191876 Eh
Thermal correction to Enthalpy 0.192820 Eh
Thermal correction to Gibbs Free Energy 0.145306 Eh
Sum of electronic and zero-point Energies -537.610715 Eh
Sum of electronic and thermal Energies -537.600156 Eh
Sum of electronic and thermal Enthalpies -537.599212 Eh
Sum of electronic and thermal Free Energies -537.646725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8229 2.5369 0.0010 4.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7512 -67.2504 -79.9413 -10.2773 -0.0050 -0.0020

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