GENERAL INFO

Title: 000200164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120289
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -533.723096966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 0.0202 0.9977 0.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0440 -74.7952 -67.9262 6.3577 -0.1022 0.2396

JOB |

Energies

Energy Value Units
SCF Done: -533.723096637 Eh
Zero-point correction 0.131674 Eh
Thermal correction to Energy 0.142586 Eh
Thermal correction to Enthalpy 0.143531 Eh
Thermal correction to Gibbs Free Energy 0.092009 Eh
Sum of electronic and zero-point Energies -533.591423 Eh
Sum of electronic and thermal Energies -533.580510 Eh
Sum of electronic and thermal Enthalpies -533.579566 Eh
Sum of electronic and thermal Free Energies -533.631087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0038 -0.5848 0.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0801 -74.7674 -67.8497 -5.9283 0.0027 0.0015

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