GENERAL INFO

Title: 000012190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -422.815714971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0143 4.3506 2.8389 5.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0253 -53.6671 -46.8368 0.0361 -0.0304 -2.0903

JOB |

Energies

Energy Value Units
SCF Done: -422.815711919 Eh
Zero-point correction 0.168101 Eh
Thermal correction to Energy 0.178234 Eh
Thermal correction to Enthalpy 0.179179 Eh
Thermal correction to Gibbs Free Energy 0.132174 Eh
Sum of electronic and zero-point Energies -422.647611 Eh
Sum of electronic and thermal Energies -422.637478 Eh
Sum of electronic and thermal Enthalpies -422.636533 Eh
Sum of electronic and thermal Free Energies -422.683538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -3.6918 3.6550 5.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0253 -52.7782 -48.3559 0.0239 0.0127 3.5812

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