GENERAL INFO

Title: 000250996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO
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: -491.702875839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6572 -1.4452 0.6437 1.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2764 -84.9590 -82.5993 7.2782 0.3865 0.8334

JOB |

Energies

Energy Value Units
SCF Done: -491.702885453 Eh
Zero-point correction 0.171713 Eh
Thermal correction to Energy 0.183257 Eh
Thermal correction to Enthalpy 0.184201 Eh
Thermal correction to Gibbs Free Energy 0.130552 Eh
Sum of electronic and zero-point Energies -491.531173 Eh
Sum of electronic and thermal Energies -491.519629 Eh
Sum of electronic and thermal Enthalpies -491.518685 Eh
Sum of electronic and thermal Free Energies -491.572334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2884 -1.5441 0.6831 1.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7811 -81.4379 -82.7314 11.7750 -0.9767 0.9330

Report data Creative Commons License
This HTML file Creative Commons License