GENERAL INFO

Title: 000009101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8306
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: -194.977633487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1124 0.0000 -0.2269 0.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4953 -32.2921 -30.5781 -0.0002 -0.3765 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -194.977621939 Eh
Zero-point correction 0.114156 Eh
Thermal correction to Energy 0.118649 Eh
Thermal correction to Enthalpy 0.119593 Eh
Thermal correction to Gibbs Free Energy 0.087212 Eh
Sum of electronic and zero-point Energies -194.863466 Eh
Sum of electronic and thermal Energies -194.858973 Eh
Sum of electronic and thermal Enthalpies -194.858029 Eh
Sum of electronic and thermal Free Energies -194.890410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0936 0.0000 -0.2350 0.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4427 -32.2921 -30.6617 -0.0001 0.3790 0.0000

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