GENERAL INFO

Title: 000107326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -457.462752631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2626 -0.6589 -0.3307 0.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3041 -45.7803 -47.5436 -8.3488 3.4228 5.4965

JOB |

Energies

Energy Value Units
SCF Done: -457.462748979 Eh
Zero-point correction 0.124617 Eh
Thermal correction to Energy 0.132902 Eh
Thermal correction to Enthalpy 0.133846 Eh
Thermal correction to Gibbs Free Energy 0.091622 Eh
Sum of electronic and zero-point Energies -457.338132 Eh
Sum of electronic and thermal Energies -457.329847 Eh
Sum of electronic and thermal Enthalpies -457.328903 Eh
Sum of electronic and thermal Free Energies -457.371127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 -0.6886 0.3153 0.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3760 -46.6101 -47.6741 8.0353 3.6405 -5.2893

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