GENERAL INFO

Title: 000069019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42853
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: -194.976990579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9272 -0.0007 0.1257 0.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0884 -32.3315 -31.9540 -0.0028 -1.2261 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -194.976990432 Eh
Zero-point correction 0.110642 Eh
Thermal correction to Energy 0.117090 Eh
Thermal correction to Enthalpy 0.118034 Eh
Thermal correction to Gibbs Free Energy 0.081569 Eh
Sum of electronic and zero-point Energies -194.866348 Eh
Sum of electronic and thermal Energies -194.859901 Eh
Sum of electronic and thermal Enthalpies -194.858957 Eh
Sum of electronic and thermal Free Energies -194.895421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9270 0.0008 -0.1274 0.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3709 -32.3315 -31.9443 0.0023 1.2329 0.0002

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