GENERAL INFO

Title: 000080006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 2
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: -458.264040001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4138 -53.0282 -62.2008 0.4303 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -458.264039864 Eh
Zero-point correction 0.117466 Eh
Thermal correction to Energy 0.125117 Eh
Thermal correction to Enthalpy 0.126061 Eh
Thermal correction to Gibbs Free Energy 0.084400 Eh
Sum of electronic and zero-point Energies -458.146574 Eh
Sum of electronic and thermal Energies -458.138923 Eh
Sum of electronic and thermal Enthalpies -458.137979 Eh
Sum of electronic and thermal Free Energies -458.179640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4144 -53.0276 -62.2008 0.4378 0.0001 0.0000

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