GENERAL INFO

Title: 000011120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -456.367766631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7068 -57.4940 -44.2125 2.0548 0.0000 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -456.367765080 Eh
Zero-point correction 0.100324 Eh
Thermal correction to Energy 0.108793 Eh
Thermal correction to Enthalpy 0.109737 Eh
Thermal correction to Gibbs Free Energy 0.066604 Eh
Sum of electronic and zero-point Energies -456.267441 Eh
Sum of electronic and thermal Energies -456.258972 Eh
Sum of electronic and thermal Enthalpies -456.258028 Eh
Sum of electronic and thermal Free Energies -456.301161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7381 -57.4628 -44.2124 -2.2834 0.0026 -0.0022

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