GENERAL INFO

Title: 000150929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99624
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: -457.575124633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5450 -2.1435 -1.9374 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4280 -50.7939 -44.6049 1.5100 4.6568 -1.9175

JOB |

Energies

Energy Value Units
SCF Done: -457.575118212 Eh
Zero-point correction 0.123785 Eh
Thermal correction to Energy 0.133048 Eh
Thermal correction to Enthalpy 0.133992 Eh
Thermal correction to Gibbs Free Energy 0.088753 Eh
Sum of electronic and zero-point Energies -457.451334 Eh
Sum of electronic and thermal Energies -457.442070 Eh
Sum of electronic and thermal Enthalpies -457.441126 Eh
Sum of electronic and thermal Free Energies -457.486366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4852 -2.3937 -1.7432 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8523 -51.2457 -44.4789 1.9640 4.5654 -1.2488

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