GENERAL INFO

Title: 000283902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O4
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: -685.927962516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9277 2.2058 -0.0006 7.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9794 -83.7132 -79.6377 -10.9524 0.0009 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -685.927956303 Eh
Zero-point correction 0.158344 Eh
Thermal correction to Energy 0.170857 Eh
Thermal correction to Enthalpy 0.171801 Eh
Thermal correction to Gibbs Free Energy 0.119340 Eh
Sum of electronic and zero-point Energies -685.769613 Eh
Sum of electronic and thermal Energies -685.757100 Eh
Sum of electronic and thermal Enthalpies -685.756155 Eh
Sum of electronic and thermal Free Energies -685.808616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8241 2.5081 0.0006 7.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4363 -84.6683 -79.6377 11.0300 0.0011 -0.0020

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