GENERAL INFO

Title: 000088737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -341.599390029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4060 0.7398 -0.0204 1.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2633 -63.6083 -63.5408 10.4215 -0.1077 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -341.599377198 Eh
Zero-point correction 0.175666 Eh
Thermal correction to Energy 0.187008 Eh
Thermal correction to Enthalpy 0.187952 Eh
Thermal correction to Gibbs Free Energy 0.135597 Eh
Sum of electronic and zero-point Energies -341.423711 Eh
Sum of electronic and thermal Energies -341.412369 Eh
Sum of electronic and thermal Enthalpies -341.411425 Eh
Sum of electronic and thermal Free Energies -341.463781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4184 -0.7158 0.0175 1.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3507 -63.3668 -63.5410 -10.8658 0.0651 0.0111

Report data Creative Commons License
This HTML file Creative Commons License