GENERAL INFO

Title: 000097944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62291
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: -456.370366851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8716 -3.4148 0.0404 4.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3039 -43.8328 -44.0412 -0.1057 -2.7396 0.6330

JOB |

Energies

Energy Value Units
SCF Done: -456.370356087 Eh
Zero-point correction 0.103424 Eh
Thermal correction to Energy 0.111044 Eh
Thermal correction to Enthalpy 0.111988 Eh
Thermal correction to Gibbs Free Energy 0.070389 Eh
Sum of electronic and zero-point Energies -456.266932 Eh
Sum of electronic and thermal Energies -456.259312 Eh
Sum of electronic and thermal Enthalpies -456.258368 Eh
Sum of electronic and thermal Free Energies -456.299967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7912 3.4807 0.0465 4.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8399 -43.8615 -43.9313 -0.8137 2.2791 -0.6956

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