GENERAL INFO

Title: 000012376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12804
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: -456.368445085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7153 -48.3716 -44.2157 13.9447 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -456.368445238 Eh
Zero-point correction 0.101390 Eh
Thermal correction to Energy 0.110155 Eh
Thermal correction to Enthalpy 0.111099 Eh
Thermal correction to Gibbs Free Energy 0.065837 Eh
Sum of electronic and zero-point Energies -456.267056 Eh
Sum of electronic and thermal Energies -456.258291 Eh
Sum of electronic and thermal Enthalpies -456.257347 Eh
Sum of electronic and thermal Free Energies -456.302608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4932 -48.5937 -44.2157 14.0093 -0.0002 0.0001

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