GENERAL INFO

Title: 000078741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -366.890129950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4185 -0.0057 -0.4718 2.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1245 -50.7222 -58.5262 0.0055 -1.6740 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -366.890129631 Eh
Zero-point correction 0.191212 Eh
Thermal correction to Energy 0.201302 Eh
Thermal correction to Enthalpy 0.202246 Eh
Thermal correction to Gibbs Free Energy 0.156371 Eh
Sum of electronic and zero-point Energies -366.698918 Eh
Sum of electronic and thermal Energies -366.688827 Eh
Sum of electronic and thermal Enthalpies -366.687883 Eh
Sum of electronic and thermal Free Energies -366.733758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.4162 0.4833 2.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7221 -53.7230 -58.5078 -0.0010 0.0005 1.6474

Report data Creative Commons License
This HTML file Creative Commons License