GENERAL INFO

Title: 000011587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8
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: -194.993366286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3640 0.0228 0.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7060 -32.4178 -29.8829 0.0000 0.0000 2.4464

JOB |

Energies

Energy Value Units
SCF Done: -194.993336524 Eh
Zero-point correction 0.111009 Eh
Thermal correction to Energy 0.117184 Eh
Thermal correction to Enthalpy 0.118129 Eh
Thermal correction to Gibbs Free Energy 0.081394 Eh
Sum of electronic and zero-point Energies -194.882328 Eh
Sum of electronic and thermal Energies -194.876152 Eh
Sum of electronic and thermal Enthalpies -194.875208 Eh
Sum of electronic and thermal Free Energies -194.911942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3239 0.1682 0.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7060 -29.5753 -32.7164 -0.0001 0.0000 2.2681

Report data Creative Commons License
This HTML file Creative Commons License