GENERAL INFO

Title: 000008061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5592
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: -250.314940580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0329 1.6213 0.0454 4.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3752 -37.0113 -36.4636 3.5565 0.1528 -0.0360

JOB |

Energies

Energy Value Units
SCF Done: -250.314951034 Eh
Zero-point correction 0.128756 Eh
Thermal correction to Energy 0.136163 Eh
Thermal correction to Enthalpy 0.137107 Eh
Thermal correction to Gibbs Free Energy 0.097250 Eh
Sum of electronic and zero-point Energies -250.186195 Eh
Sum of electronic and thermal Energies -250.178788 Eh
Sum of electronic and thermal Enthalpies -250.177844 Eh
Sum of electronic and thermal Free Energies -250.217701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9906 1.7233 0.0012 4.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9662 -37.2623 -36.4620 -4.3720 -0.0023 0.0002

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