GENERAL INFO

Title: 000141900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1
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: -271.372458992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4773 -1.4320 -0.0419 2.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6732 -39.3496 -39.5155 0.2984 0.1519 -0.1294

JOB |

Energies

Energy Value Units
SCF Done: -271.372454727 Eh
Zero-point correction 0.136805 Eh
Thermal correction to Energy 0.144589 Eh
Thermal correction to Enthalpy 0.145533 Eh
Thermal correction to Gibbs Free Energy 0.105453 Eh
Sum of electronic and zero-point Energies -271.235650 Eh
Sum of electronic and thermal Energies -271.227866 Eh
Sum of electronic and thermal Enthalpies -271.226921 Eh
Sum of electronic and thermal Free Energies -271.267001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4756 1.4328 -0.0686 2.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6686 -39.4435 -39.5083 0.3379 0.1845 0.1264

Report data Creative Commons License
This HTML file Creative Commons License