GENERAL INFO

Title: 000281958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6O4
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: -570.532784279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9804 3.0617 0.0002 3.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8962 -67.5085 -62.5761 18.4467 -0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -570.532782889 Eh
Zero-point correction 0.118302 Eh
Thermal correction to Energy 0.128537 Eh
Thermal correction to Enthalpy 0.129481 Eh
Thermal correction to Gibbs Free Energy 0.081590 Eh
Sum of electronic and zero-point Energies -570.414481 Eh
Sum of electronic and thermal Energies -570.404246 Eh
Sum of electronic and thermal Enthalpies -570.403302 Eh
Sum of electronic and thermal Free Energies -570.451193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8494 3.1006 0.0002 3.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5191 -68.8023 -62.5762 18.0234 -0.0003 -0.0007

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