GENERAL INFO

Title: 000139726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74222
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: -194.959647204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8318 0.0022 0.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4037 -31.4176 -31.5718 0.0001 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -194.959647204 Eh
Zero-point correction 0.110631 Eh
Thermal correction to Energy 0.117138 Eh
Thermal correction to Enthalpy 0.118082 Eh
Thermal correction to Gibbs Free Energy 0.081088 Eh
Sum of electronic and zero-point Energies -194.849016 Eh
Sum of electronic and thermal Energies -194.842509 Eh
Sum of electronic and thermal Enthalpies -194.841565 Eh
Sum of electronic and thermal Free Energies -194.878559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8318 -0.0019 0.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4037 -31.4403 -31.5718 0.0000 -0.0001 -0.0007

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