GENERAL INFO

Title: 000114550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -369.273885455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8181 1.0213 0.7292 1.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2010 -60.4711 -56.0867 -4.2477 -1.9220 -1.6301

JOB |

Energies

Energy Value Units
SCF Done: -369.273861443 Eh
Zero-point correction 0.238808 Eh
Thermal correction to Energy 0.248911 Eh
Thermal correction to Enthalpy 0.249856 Eh
Thermal correction to Gibbs Free Energy 0.203405 Eh
Sum of electronic and zero-point Energies -369.035054 Eh
Sum of electronic and thermal Energies -369.024950 Eh
Sum of electronic and thermal Enthalpies -369.024006 Eh
Sum of electronic and thermal Free Energies -369.070456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7971 1.0390 -0.7276 1.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1337 -60.6867 -56.0835 4.3604 -1.9405 1.6751

Report data Creative Commons License
This HTML file Creative Commons License