GENERAL INFO

Title: 000028258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -380.174612000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4983 -31.5468 -32.3970 -4.1914 4.9857 3.6930

JOB |

Energies

Energy Value Units
SCF Done: -380.174611833 Eh
Zero-point correction 0.089616 Eh
Thermal correction to Energy 0.097020 Eh
Thermal correction to Enthalpy 0.097965 Eh
Thermal correction to Gibbs Free Energy 0.056759 Eh
Sum of electronic and zero-point Energies -380.084996 Eh
Sum of electronic and thermal Energies -380.077591 Eh
Sum of electronic and thermal Enthalpies -380.076647 Eh
Sum of electronic and thermal Free Energies -380.117853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7831 -28.4074 -36.2514 1.3989 -6.8172 1.0047

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