GENERAL INFO

Title: 000091437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59080
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: -570.490592306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1606 -0.4370 -1.1137 1.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4309 -59.0944 -63.7212 1.7439 -2.2416 -4.6464

JOB |

Energies

Energy Value Units
SCF Done: -570.490591773 Eh
Zero-point correction 0.117807 Eh
Thermal correction to Energy 0.127714 Eh
Thermal correction to Enthalpy 0.128658 Eh
Thermal correction to Gibbs Free Energy 0.082187 Eh
Sum of electronic and zero-point Energies -570.372785 Eh
Sum of electronic and thermal Energies -570.362878 Eh
Sum of electronic and thermal Enthalpies -570.361934 Eh
Sum of electronic and thermal Free Energies -570.408405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0743 0.3922 -1.2129 1.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4769 -58.6308 -64.3627 2.2222 1.6117 4.4352

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