GENERAL INFO

Title: 000000997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1197
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: -572.703403085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3858 1.1076 -0.5349 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6373 -77.4845 -65.0325 -0.2617 0.0139 7.0986

JOB |

Energies

Energy Value Units
SCF Done: -572.703405449 Eh
Zero-point correction 0.148049 Eh
Thermal correction to Energy 0.158133 Eh
Thermal correction to Enthalpy 0.159077 Eh
Thermal correction to Gibbs Free Energy 0.109988 Eh
Sum of electronic and zero-point Energies -572.555356 Eh
Sum of electronic and thermal Energies -572.545272 Eh
Sum of electronic and thermal Enthalpies -572.544328 Eh
Sum of electronic and thermal Free Energies -572.593418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3824 0.4531 -1.1446 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7233 -64.6888 -77.7880 -0.1950 0.2458 6.7733

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