GENERAL INFO

Title: 000020269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Br 2 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: -278.268087469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2235 3.0479 -0.2229 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8113 -69.3695 -68.6578 -1.2505 -1.9121 0.0409

JOB |

Energies

Energy Value Units
SCF Done: -278.268082263 Eh
Zero-point correction 0.155328 Eh
Thermal correction to Energy 0.166334 Eh
Thermal correction to Enthalpy 0.167278 Eh
Thermal correction to Gibbs Free Energy 0.114194 Eh
Sum of electronic and zero-point Energies -278.112755 Eh
Sum of electronic and thermal Energies -278.101748 Eh
Sum of electronic and thermal Enthalpies -278.100804 Eh
Sum of electronic and thermal Free Energies -278.153889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1083 3.0433 0.3365 3.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0648 -65.4987 -68.4383 -0.3276 -0.2509 0.2777

Report data Creative Commons License
This HTML file Creative Commons License