GENERAL INFO

Title: 000007017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3165
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: -537.776482724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4849 -0.7050 0.0000 1.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3077 -69.8536 -73.9950 -4.8934 0.0007 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -537.776483009 Eh
Zero-point correction 0.181132 Eh
Thermal correction to Energy 0.190794 Eh
Thermal correction to Enthalpy 0.191739 Eh
Thermal correction to Gibbs Free Energy 0.145874 Eh
Sum of electronic and zero-point Energies -537.595351 Eh
Sum of electronic and thermal Energies -537.585689 Eh
Sum of electronic and thermal Enthalpies -537.584744 Eh
Sum of electronic and thermal Free Energies -537.630609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4869 0.7008 -0.0005 1.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3398 -69.9320 -73.9950 4.8068 -0.0043 0.0035

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