GENERAL INFO

Title: 000212595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.854900975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2771 7.0142 0.0003 7.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4462 -76.3583 -75.7162 10.1013 0.0005 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -647.854899416 Eh
Zero-point correction 0.152046 Eh
Thermal correction to Energy 0.164463 Eh
Thermal correction to Enthalpy 0.165407 Eh
Thermal correction to Gibbs Free Energy 0.112677 Eh
Sum of electronic and zero-point Energies -647.702854 Eh
Sum of electronic and thermal Energies -647.690437 Eh
Sum of electronic and thermal Enthalpies -647.689492 Eh
Sum of electronic and thermal Free Energies -647.742222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1653 -7.0336 0.0005 7.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3013 -76.9573 -75.7163 -10.4376 -0.0046 -0.0043

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