GENERAL INFO

Title: 000000072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 4
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: -570.568678841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7379 -4.4516 -0.0007 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6686 -62.7921 -65.5816 2.1102 0.0002 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -570.568681629 Eh
Zero-point correction 0.119635 Eh
Thermal correction to Energy 0.129331 Eh
Thermal correction to Enthalpy 0.130276 Eh
Thermal correction to Gibbs Free Energy 0.084667 Eh
Sum of electronic and zero-point Energies -570.449046 Eh
Sum of electronic and thermal Energies -570.439350 Eh
Sum of electronic and thermal Enthalpies -570.438406 Eh
Sum of electronic and thermal Free Energies -570.484015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6740 -4.4903 0.0007 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7770 -62.8451 -65.5818 -2.2385 0.0008 -0.0022

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