GENERAL INFO

Title: 000012801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -571.534596902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0450 3.7752 -0.8361 7.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4269 -69.9977 -68.2181 -1.5879 3.4246 -2.3955

JOB |

Energies

Energy Value Units
SCF Done: -571.534601165 Eh
Zero-point correction 0.127836 Eh
Thermal correction to Energy 0.137100 Eh
Thermal correction to Enthalpy 0.138044 Eh
Thermal correction to Gibbs Free Energy 0.092414 Eh
Sum of electronic and zero-point Energies -571.406765 Eh
Sum of electronic and thermal Energies -571.397501 Eh
Sum of electronic and thermal Enthalpies -571.396557 Eh
Sum of electronic and thermal Free Energies -571.442187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9751 -3.8995 0.7653 7.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7870 -69.9296 -68.4038 1.6275 -3.4417 -2.3638

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