GENERAL INFO

Title: 000008454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -251.508299362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1121 -0.0005 0.8788 0.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1030 -37.3288 -40.0536 0.0009 0.3757 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -251.508299861 Eh
Zero-point correction 0.153598 Eh
Thermal correction to Energy 0.160167 Eh
Thermal correction to Enthalpy 0.161111 Eh
Thermal correction to Gibbs Free Energy 0.123131 Eh
Sum of electronic and zero-point Energies -251.354701 Eh
Sum of electronic and thermal Energies -251.348133 Eh
Sum of electronic and thermal Enthalpies -251.347189 Eh
Sum of electronic and thermal Free Energies -251.385168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0985 0.0006 0.8805 0.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0872 -37.3288 -40.1260 0.0010 -0.3115 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License