GENERAL INFO

Title: 000136355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69690
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: -250.285136717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0449 0.0000 -0.9537 0.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7736 -34.0376 -40.4241 0.0001 -0.5799 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -250.285137846 Eh
Zero-point correction 0.129424 Eh
Thermal correction to Energy 0.135547 Eh
Thermal correction to Enthalpy 0.136491 Eh
Thermal correction to Gibbs Free Energy 0.100051 Eh
Sum of electronic and zero-point Energies -250.155714 Eh
Sum of electronic and thermal Energies -250.149591 Eh
Sum of electronic and thermal Enthalpies -250.148646 Eh
Sum of electronic and thermal Free Energies -250.185087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 0.0000 0.9547 0.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7416 -34.0377 -40.5370 -0.0001 -0.3377 0.0000

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