GENERAL INFO

Title: 000136498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69562
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: -194.987816844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6528 0.0346 -0.0101 0.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3774 -33.5841 -28.7411 0.3418 -0.8586 -1.1375

JOB |

Energies

Energy Value Units
SCF Done: -194.987825538 Eh
Zero-point correction 0.112391 Eh
Thermal correction to Energy 0.117881 Eh
Thermal correction to Enthalpy 0.118825 Eh
Thermal correction to Gibbs Free Energy 0.084116 Eh
Sum of electronic and zero-point Energies -194.875435 Eh
Sum of electronic and thermal Energies -194.869945 Eh
Sum of electronic and thermal Enthalpies -194.869000 Eh
Sum of electronic and thermal Free Energies -194.903710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6531 0.0016 0.0319 0.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4356 -33.8465 -28.4467 0.0027 0.8544 0.0378

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