GENERAL INFO

Title: 000012244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6522
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: -250.316510285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9860 1.1524 0.5979 4.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5740 -36.2339 -36.6814 1.6813 1.5288 0.1923

JOB |

Energies

Energy Value Units
SCF Done: -250.316512374 Eh
Zero-point correction 0.128269 Eh
Thermal correction to Energy 0.135621 Eh
Thermal correction to Enthalpy 0.136565 Eh
Thermal correction to Gibbs Free Energy 0.097287 Eh
Sum of electronic and zero-point Energies -250.188243 Eh
Sum of electronic and thermal Energies -250.180891 Eh
Sum of electronic and thermal Enthalpies -250.179947 Eh
Sum of electronic and thermal Free Energies -250.219225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9932 -1.1358 0.5815 4.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1524 -36.1987 -36.6596 1.8011 -1.5802 -0.2176

Report data Creative Commons License
This HTML file Creative Commons License