GENERAL INFO

Title: 000278342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O4
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: -533.695365790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6092 0.3426 0.3420 0.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0473 -59.0978 -58.7733 8.3984 -4.9852 4.3002

JOB |

Energies

Energy Value Units
SCF Done: -533.695365626 Eh
Zero-point correction 0.134302 Eh
Thermal correction to Energy 0.145178 Eh
Thermal correction to Enthalpy 0.146122 Eh
Thermal correction to Gibbs Free Energy 0.096368 Eh
Sum of electronic and zero-point Energies -533.561064 Eh
Sum of electronic and thermal Energies -533.550187 Eh
Sum of electronic and thermal Enthalpies -533.549243 Eh
Sum of electronic and thermal Free Energies -533.598998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5586 0.4568 -0.2924 0.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0698 -59.9581 -59.8978 -6.5438 -5.2702 -5.0329

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