GENERAL INFO

Title: 000008406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8736
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: -533.463156968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4806 -2.1295 0.2646 2.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5533 -74.1635 -64.4381 10.9377 -1.9782 0.6012

JOB |

Energies

Energy Value Units
SCF Done: -533.463172522 Eh
Zero-point correction 0.121111 Eh
Thermal correction to Energy 0.130531 Eh
Thermal correction to Enthalpy 0.131476 Eh
Thermal correction to Gibbs Free Energy 0.084648 Eh
Sum of electronic and zero-point Energies -533.342061 Eh
Sum of electronic and thermal Energies -533.332641 Eh
Sum of electronic and thermal Enthalpies -533.331697 Eh
Sum of electronic and thermal Free Energies -533.378524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1675 -2.1926 0.0019 2.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7793 -66.0122 -64.4665 16.0007 0.0146 -0.0154

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