GENERAL INFO

Title: 000081698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52789
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: -533.672764492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.4086 -0.0018 0.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7042 -53.9320 -65.0916 0.0000 5.7797 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -533.672740189 Eh
Zero-point correction 0.131392 Eh
Thermal correction to Energy 0.143033 Eh
Thermal correction to Enthalpy 0.143977 Eh
Thermal correction to Gibbs Free Energy 0.092079 Eh
Sum of electronic and zero-point Energies -533.541349 Eh
Sum of electronic and thermal Energies -533.529707 Eh
Sum of electronic and thermal Enthalpies -533.528763 Eh
Sum of electronic and thermal Free Energies -533.580662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.4085 -0.0020 0.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6339 -53.8844 -66.1626 0.0031 -3.3916 -0.0017

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