GENERAL INFO

Title: 000136153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69863
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: -194.960945297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0006 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3446 -31.3470 -32.0201 -0.0002 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -194.960939344 Eh
Zero-point correction 0.114864 Eh
Thermal correction to Energy 0.118905 Eh
Thermal correction to Enthalpy 0.119849 Eh
Thermal correction to Gibbs Free Energy 0.088341 Eh
Sum of electronic and zero-point Energies -194.846075 Eh
Sum of electronic and thermal Energies -194.842034 Eh
Sum of electronic and thermal Enthalpies -194.841090 Eh
Sum of electronic and thermal Free Energies -194.872598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3453 -31.3461 -32.0202 -0.0011 0.0000 -0.0001

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