GENERAL INFO

Title: 000113552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87543
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: -422.851001743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8278 -0.1979 -0.6926 2.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7796 -48.3550 -50.2453 -0.0305 0.4438 2.7851

JOB |

Energies

Energy Value Units
SCF Done: -422.851008068 Eh
Zero-point correction 0.170309 Eh
Thermal correction to Energy 0.180488 Eh
Thermal correction to Enthalpy 0.181432 Eh
Thermal correction to Gibbs Free Energy 0.134115 Eh
Sum of electronic and zero-point Energies -422.680699 Eh
Sum of electronic and thermal Energies -422.670520 Eh
Sum of electronic and thermal Enthalpies -422.669576 Eh
Sum of electronic and thermal Free Energies -422.716893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7790 0.5654 0.6864 2.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7471 -48.4121 -50.3017 -0.7656 -0.7847 2.6633

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