GENERAL INFO

Title: 000000322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5153
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: -572.713940811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9314 2.7118 0.1247 3.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4346 -63.7522 -73.5621 2.5075 0.1362 0.3925

JOB |

Energies

Energy Value Units
SCF Done: -572.713942342 Eh
Zero-point correction 0.148834 Eh
Thermal correction to Energy 0.159617 Eh
Thermal correction to Enthalpy 0.160561 Eh
Thermal correction to Gibbs Free Energy 0.111492 Eh
Sum of electronic and zero-point Energies -572.565108 Eh
Sum of electronic and thermal Energies -572.554326 Eh
Sum of electronic and thermal Enthalpies -572.553382 Eh
Sum of electronic and thermal Free Energies -572.602450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9376 -2.7080 -0.0046 3.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0969 -63.9061 -73.5779 2.5793 0.0004 -0.0232

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