GENERAL INFO

Title: 000011381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7262
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: -537.778958939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1569 1.0687 -0.0003 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8403 -78.6428 -73.8918 3.0262 -0.0022 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -537.778957703 Eh
Zero-point correction 0.181266 Eh
Thermal correction to Energy 0.190903 Eh
Thermal correction to Enthalpy 0.191847 Eh
Thermal correction to Gibbs Free Energy 0.145969 Eh
Sum of electronic and zero-point Energies -537.597692 Eh
Sum of electronic and thermal Energies -537.588055 Eh
Sum of electronic and thermal Enthalpies -537.587111 Eh
Sum of electronic and thermal Free Energies -537.632989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1489 1.0774 -0.0017 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0187 -78.5548 -73.8919 3.1648 -0.0059 0.0171

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