GENERAL INFO

Title: 000011239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10
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: -196.220484808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4413 -0.0001 0.0107 0.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5269 -35.0782 -31.2767 0.0002 -0.1475 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -196.220482445 Eh
Zero-point correction 0.134030 Eh
Thermal correction to Energy 0.140719 Eh
Thermal correction to Enthalpy 0.141663 Eh
Thermal correction to Gibbs Free Energy 0.104391 Eh
Sum of electronic and zero-point Energies -196.086452 Eh
Sum of electronic and thermal Energies -196.079764 Eh
Sum of electronic and thermal Enthalpies -196.078820 Eh
Sum of electronic and thermal Free Energies -196.116091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4411 0.0000 -0.0155 0.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5951 -35.0782 -31.2737 0.0001 0.1311 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License