GENERAL INFO

Title: 000139144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71503
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: -383.094518620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7354 -1.4044 -0.0008 2.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7181 -50.9269 -56.5404 3.2136 -0.0028 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -383.094517146 Eh
Zero-point correction 0.110893 Eh
Thermal correction to Energy 0.118675 Eh
Thermal correction to Enthalpy 0.119620 Eh
Thermal correction to Gibbs Free Energy 0.078812 Eh
Sum of electronic and zero-point Energies -382.983625 Eh
Sum of electronic and thermal Energies -382.975842 Eh
Sum of electronic and thermal Enthalpies -382.974898 Eh
Sum of electronic and thermal Free Energies -383.015705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6999 1.4471 0.0008 2.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2434 -50.7218 -56.5404 -3.4574 0.0031 0.0003

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