GENERAL INFO

Title: 000151451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99406
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: -572.715799230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1265 1.6813 -1.3560 3.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1346 -71.5870 -72.0735 -6.8013 4.1811 -3.6430

JOB |

Energies

Energy Value Units
SCF Done: -572.715798782 Eh
Zero-point correction 0.147916 Eh
Thermal correction to Energy 0.159262 Eh
Thermal correction to Enthalpy 0.160206 Eh
Thermal correction to Gibbs Free Energy 0.108190 Eh
Sum of electronic and zero-point Energies -572.567883 Eh
Sum of electronic and thermal Energies -572.556536 Eh
Sum of electronic and thermal Enthalpies -572.555592 Eh
Sum of electronic and thermal Free Energies -572.607609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1124 -1.8937 1.0810 3.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7652 -70.8424 -72.7832 6.9643 -3.1884 -3.6314

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