GENERAL INFO

Title: 000122447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -572.684773549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8254 -1.6957 1.6211 4.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5778 -61.6190 -70.6491 -2.7235 -5.1626 -1.1830

JOB |

Energies

Energy Value Units
SCF Done: -572.684775275 Eh
Zero-point correction 0.150786 Eh
Thermal correction to Energy 0.160454 Eh
Thermal correction to Enthalpy 0.161398 Eh
Thermal correction to Gibbs Free Energy 0.115517 Eh
Sum of electronic and zero-point Energies -572.533989 Eh
Sum of electronic and thermal Energies -572.524322 Eh
Sum of electronic and thermal Enthalpies -572.523377 Eh
Sum of electronic and thermal Free Energies -572.569258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8342 -1.7178 1.5765 4.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0453 -61.6601 -70.7849 -2.8435 -5.1216 -1.0137

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