GENERAL INFO

Title: 000298460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3
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: -572.671477765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8468 -0.6221 -0.0002 1.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2553 -60.9216 -73.2388 9.7699 0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -572.671482513 Eh
Zero-point correction 0.149081 Eh
Thermal correction to Energy 0.159632 Eh
Thermal correction to Enthalpy 0.160576 Eh
Thermal correction to Gibbs Free Energy 0.112976 Eh
Sum of electronic and zero-point Energies -572.522402 Eh
Sum of electronic and thermal Energies -572.511850 Eh
Sum of electronic and thermal Enthalpies -572.510906 Eh
Sum of electronic and thermal Free Energies -572.558506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8196 0.6981 -0.0002 1.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5857 -61.7021 -73.2389 9.8976 -0.0008 -0.0002

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