GENERAL INFO

Title: 000010960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6245
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: -382.427445187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5250 -1.6637 1.4434 2.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1140 -44.7738 -39.3104 -7.2646 -5.7096 1.3748

JOB |

Energies

Energy Value Units
SCF Done: -382.427447374 Eh
Zero-point correction 0.119214 Eh
Thermal correction to Energy 0.127166 Eh
Thermal correction to Enthalpy 0.128110 Eh
Thermal correction to Gibbs Free Energy 0.085988 Eh
Sum of electronic and zero-point Energies -382.308233 Eh
Sum of electronic and thermal Energies -382.300282 Eh
Sum of electronic and thermal Enthalpies -382.299337 Eh
Sum of electronic and thermal Free Energies -382.341459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5640 -1.6096 1.4893 2.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5410 -45.1992 -39.5036 -7.4884 -5.5309 1.3507

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