GENERAL INFO

Title: 000007424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4427
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: -570.565389477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4252 2.9086 -0.0001 3.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4954 -60.9510 -65.6129 -11.3891 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.565390790 Eh
Zero-point correction 0.119354 Eh
Thermal correction to Energy 0.129107 Eh
Thermal correction to Enthalpy 0.130051 Eh
Thermal correction to Gibbs Free Energy 0.084281 Eh
Sum of electronic and zero-point Energies -570.446037 Eh
Sum of electronic and thermal Energies -570.436284 Eh
Sum of electronic and thermal Enthalpies -570.435340 Eh
Sum of electronic and thermal Free Energies -570.481110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3719 2.9341 0.0001 3.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0486 -61.5393 -65.6129 11.2503 -0.0003 0.0003

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