GENERAL INFO

Title: 000141086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 2
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: -347.651149781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7650 -0.8083 0.7704 1.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0892 -40.9808 -44.7460 2.4894 0.8414 2.9838

JOB |

Energies

Energy Value Units
SCF Done: -347.651123669 Eh
Zero-point correction 0.163827 Eh
Thermal correction to Energy 0.173713 Eh
Thermal correction to Enthalpy 0.174657 Eh
Thermal correction to Gibbs Free Energy 0.128983 Eh
Sum of electronic and zero-point Energies -347.487297 Eh
Sum of electronic and thermal Energies -347.477411 Eh
Sum of electronic and thermal Enthalpies -347.476467 Eh
Sum of electronic and thermal Free Energies -347.522140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8625 -0.6558 -0.8116 1.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8669 -40.1553 -44.9353 -1.8406 0.2551 -3.0554

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