GENERAL INFO

Title: 000136121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1
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: -250.272031697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1831 1.0875 1.3340 2.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5098 -38.0349 -37.2129 1.9720 1.5286 -2.3251

JOB |

Energies

Energy Value Units
SCF Done: -250.271994022 Eh
Zero-point correction 0.131244 Eh
Thermal correction to Energy 0.136586 Eh
Thermal correction to Enthalpy 0.137530 Eh
Thermal correction to Gibbs Free Energy 0.102712 Eh
Sum of electronic and zero-point Energies -250.140750 Eh
Sum of electronic and thermal Energies -250.135408 Eh
Sum of electronic and thermal Enthalpies -250.134464 Eh
Sum of electronic and thermal Free Energies -250.169282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0966 1.1121 1.3868 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3180 -38.1097 -37.4968 1.8262 1.5149 -2.5038

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