GENERAL INFO

Title: 000008134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5522
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: -422.821134523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5790 -0.0073 1.4560 2.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9343 -49.5345 -47.8492 -7.5592 -7.0113 1.3283

JOB |

Energies

Energy Value Units
SCF Done: -422.821131179 Eh
Zero-point correction 0.169590 Eh
Thermal correction to Energy 0.180403 Eh
Thermal correction to Enthalpy 0.181347 Eh
Thermal correction to Gibbs Free Energy 0.132078 Eh
Sum of electronic and zero-point Energies -422.651542 Eh
Sum of electronic and thermal Energies -422.640729 Eh
Sum of electronic and thermal Enthalpies -422.639784 Eh
Sum of electronic and thermal Free Energies -422.689053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5714 -0.0569 1.4631 2.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6896 -49.6624 -48.0349 -7.7963 6.8554 -1.2505

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