GENERAL INFO

Title: 000012184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 3
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: -382.429486794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8622 0.4364 0.1805 3.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4732 -43.8456 -40.8135 0.1034 0.5363 -0.1500

JOB |

Energies

Energy Value Units
SCF Done: -382.429499160 Eh
Zero-point correction 0.119367 Eh
Thermal correction to Energy 0.127892 Eh
Thermal correction to Enthalpy 0.128836 Eh
Thermal correction to Gibbs Free Energy 0.085647 Eh
Sum of electronic and zero-point Energies -382.310132 Eh
Sum of electronic and thermal Energies -382.301607 Eh
Sum of electronic and thermal Enthalpies -382.300663 Eh
Sum of electronic and thermal Free Energies -382.343852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8576 -0.5085 0.0102 3.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6084 -43.9130 -40.7699 0.3712 -0.0246 0.0007

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