GENERAL INFO

Title: 000011240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7374
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: -196.225453039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4076 0.5378 0.0193 0.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3536 -32.0070 -34.2119 -0.5651 1.1811 -0.2863

JOB |

Energies

Energy Value Units
SCF Done: -196.225452281 Eh
Zero-point correction 0.134408 Eh
Thermal correction to Energy 0.141084 Eh
Thermal correction to Enthalpy 0.142028 Eh
Thermal correction to Gibbs Free Energy 0.104556 Eh
Sum of electronic and zero-point Energies -196.091044 Eh
Sum of electronic and thermal Energies -196.084368 Eh
Sum of electronic and thermal Enthalpies -196.083424 Eh
Sum of electronic and thermal Free Energies -196.120897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4843 0.4508 0.1347 0.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5596 -31.7852 -34.2834 -0.7768 0.9719 0.1578

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