GENERAL INFO

Title: 000000371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -453.930127034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 0.0032 -1.8714 1.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4357 -47.7562 -48.2430 9.6712 -0.0177 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -453.930124447 Eh
Zero-point correction 0.055128 Eh
Thermal correction to Energy 0.063038 Eh
Thermal correction to Enthalpy 0.063982 Eh
Thermal correction to Gibbs Free Energy 0.021090 Eh
Sum of electronic and zero-point Energies -453.874997 Eh
Sum of electronic and thermal Energies -453.867087 Eh
Sum of electronic and thermal Enthalpies -453.866142 Eh
Sum of electronic and thermal Free Energies -453.909034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0033 1.8713 1.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6247 -48.5672 -48.1771 -8.8786 0.0050 0.0034

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