GENERAL INFO

Title: 000006502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3593
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: -422.849018445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5788 -2.7316 -3.1590 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9826 -49.9224 -51.6163 -10.2152 3.3179 0.6552

JOB |

Energies

Energy Value Units
SCF Done: -422.849025415 Eh
Zero-point correction 0.170313 Eh
Thermal correction to Energy 0.180380 Eh
Thermal correction to Enthalpy 0.181324 Eh
Thermal correction to Gibbs Free Energy 0.135963 Eh
Sum of electronic and zero-point Energies -422.678712 Eh
Sum of electronic and thermal Energies -422.668646 Eh
Sum of electronic and thermal Enthalpies -422.667702 Eh
Sum of electronic and thermal Free Energies -422.713063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5084 -2.7956 3.1146 4.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4453 -50.2721 -51.9673 9.9036 3.5679 -0.9989

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