GENERAL INFO

Title: 000082264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 3
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: -533.422692320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1501 -0.2564 0.0005 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8876 -53.5752 -63.7847 7.7804 0.0044 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -533.422705535 Eh
Zero-point correction 0.121387 Eh
Thermal correction to Energy 0.129474 Eh
Thermal correction to Enthalpy 0.130419 Eh
Thermal correction to Gibbs Free Energy 0.088053 Eh
Sum of electronic and zero-point Energies -533.301318 Eh
Sum of electronic and thermal Energies -533.293231 Eh
Sum of electronic and thermal Enthalpies -533.292287 Eh
Sum of electronic and thermal Free Energies -533.334653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1241 0.5300 0.0005 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9986 -54.6388 -63.7849 8.8692 -0.0051 -0.0008

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