GENERAL INFO

Title: 000056013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Br 1 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: -342.770783283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7941 1.3833 -0.7951 1.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4206 -64.3128 -68.9007 -5.2354 -1.9816 -0.1908

JOB |

Energies

Energy Value Units
SCF Done: -342.770777901 Eh
Zero-point correction 0.197007 Eh
Thermal correction to Energy 0.208906 Eh
Thermal correction to Enthalpy 0.209850 Eh
Thermal correction to Gibbs Free Energy 0.156440 Eh
Sum of electronic and zero-point Energies -342.573771 Eh
Sum of electronic and thermal Energies -342.561872 Eh
Sum of electronic and thermal Enthalpies -342.560928 Eh
Sum of electronic and thermal Free Energies -342.614338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9765 1.2141 0.8653 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4470 -61.8657 -68.9110 3.5862 -2.4532 0.3573

Report data Creative Commons License
This HTML file Creative Commons License