GENERAL INFO

Title: 000136514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -330.018565397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0765 0.0000 0.8296 0.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6860 -50.2005 -53.2795 0.0000 0.5768 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -330.018561215 Eh
Zero-point correction 0.209721 Eh
Thermal correction to Energy 0.218433 Eh
Thermal correction to Enthalpy 0.219377 Eh
Thermal correction to Gibbs Free Energy 0.177205 Eh
Sum of electronic and zero-point Energies -329.808840 Eh
Sum of electronic and thermal Energies -329.800128 Eh
Sum of electronic and thermal Enthalpies -329.799184 Eh
Sum of electronic and thermal Free Energies -329.841356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 0.0000 0.8284 0.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6696 -50.2006 -53.3242 0.0000 -0.5360 0.0000

Report data Creative Commons License
This HTML file Creative Commons License