GENERAL INFO

Title: 000007996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5651
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: -347.712640317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6503 1.8483 0.3567 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2429 -42.8105 -44.7986 5.6087 -2.2902 0.6285

JOB |

Energies

Energy Value Units
SCF Done: -347.712646582 Eh
Zero-point correction 0.165707 Eh
Thermal correction to Energy 0.174911 Eh
Thermal correction to Enthalpy 0.175855 Eh
Thermal correction to Gibbs Free Energy 0.131543 Eh
Sum of electronic and zero-point Energies -347.546940 Eh
Sum of electronic and thermal Energies -347.537736 Eh
Sum of electronic and thermal Enthalpies -347.536792 Eh
Sum of electronic and thermal Free Energies -347.581104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7362 -1.7259 -0.3201 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0038 -42.2831 -44.7741 -5.2727 2.5087 0.4110

Report data Creative Commons License
This HTML file Creative Commons License