GENERAL INFO

Title: 000137963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -383.133863942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1874 1.0352 -0.0001 1.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1693 -44.4355 -56.7270 -3.6344 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -383.133868990 Eh
Zero-point correction 0.112272 Eh
Thermal correction to Energy 0.119729 Eh
Thermal correction to Enthalpy 0.120673 Eh
Thermal correction to Gibbs Free Energy 0.079750 Eh
Sum of electronic and zero-point Energies -383.021597 Eh
Sum of electronic and thermal Energies -383.014140 Eh
Sum of electronic and thermal Enthalpies -383.013196 Eh
Sum of electronic and thermal Free Energies -383.054119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1783 -1.0455 0.0001 1.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0788 -44.4935 -56.7270 3.6955 0.0004 -0.0003

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