GENERAL INFO

Title: 000080113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50847
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: -570.539880932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3705 -2.8175 -0.0338 5.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0614 -60.8311 -62.5525 3.1756 -0.5189 0.0698

JOB |

Energies

Energy Value Units
SCF Done: -570.539878607 Eh
Zero-point correction 0.118662 Eh
Thermal correction to Energy 0.128820 Eh
Thermal correction to Enthalpy 0.129765 Eh
Thermal correction to Gibbs Free Energy 0.082308 Eh
Sum of electronic and zero-point Energies -570.421216 Eh
Sum of electronic and thermal Energies -570.411058 Eh
Sum of electronic and thermal Enthalpies -570.410114 Eh
Sum of electronic and thermal Free Energies -570.457571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4297 -2.7239 0.0021 5.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7734 -61.0167 -62.5276 3.1354 0.0007 0.0034

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