GENERAL INFO

Title: 000194109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -533.714296635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2451 3.1312 0.1200 4.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3530 -59.1913 -60.5337 -8.8538 7.2638 3.6095

JOB |

Energies

Energy Value Units
SCF Done: -533.714306965 Eh
Zero-point correction 0.137109 Eh
Thermal correction to Energy 0.146627 Eh
Thermal correction to Enthalpy 0.147571 Eh
Thermal correction to Gibbs Free Energy 0.100881 Eh
Sum of electronic and zero-point Energies -533.577198 Eh
Sum of electronic and thermal Energies -533.567680 Eh
Sum of electronic and thermal Enthalpies -533.566736 Eh
Sum of electronic and thermal Free Energies -533.613426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6542 1.9661 1.7687 4.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9308 -61.1494 -57.3006 -11.5564 0.6509 1.4718

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