GENERAL INFO

Title: 000031286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -368.067762672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1226 1.6730 -0.0947 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0882 -57.0147 -55.6288 -7.6721 0.5841 0.1370

JOB |

Energies

Energy Value Units
SCF Done: -368.067768633 Eh
Zero-point correction 0.212495 Eh
Thermal correction to Energy 0.224042 Eh
Thermal correction to Enthalpy 0.224986 Eh
Thermal correction to Gibbs Free Energy 0.174141 Eh
Sum of electronic and zero-point Energies -367.855273 Eh
Sum of electronic and thermal Energies -367.843727 Eh
Sum of electronic and thermal Enthalpies -367.842783 Eh
Sum of electronic and thermal Free Energies -367.893628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1101 1.7062 0.0012 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0640 -57.2161 -55.6177 -8.4315 -0.0065 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License