GENERAL INFO

Title: 000011470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7192
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: -572.733156797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5618 3.9518 -0.0003 3.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6823 -67.7495 -70.5689 -2.6083 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -572.733157667 Eh
Zero-point correction 0.148810 Eh
Thermal correction to Energy 0.159725 Eh
Thermal correction to Enthalpy 0.160670 Eh
Thermal correction to Gibbs Free Energy 0.111383 Eh
Sum of electronic and zero-point Energies -572.584348 Eh
Sum of electronic and thermal Energies -572.573432 Eh
Sum of electronic and thermal Enthalpies -572.572488 Eh
Sum of electronic and thermal Free Energies -572.621775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5455 3.9541 -0.0003 3.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6679 -68.1056 -70.5689 -2.6738 0.0006 0.0006

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