GENERAL INFO

Title: 000045016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 1 O 3
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: -681.226197480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8093 -5.4618 0.0175 8.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6563 -95.8000 -100.6036 3.7182 0.5535 0.8079

JOB |

Energies

Energy Value Units
SCF Done: -681.226168077 Eh
Zero-point correction 0.206843 Eh
Thermal correction to Energy 0.222507 Eh
Thermal correction to Enthalpy 0.223451 Eh
Thermal correction to Gibbs Free Energy 0.160924 Eh
Sum of electronic and zero-point Energies -681.019325 Eh
Sum of electronic and thermal Energies -681.003661 Eh
Sum of electronic and thermal Enthalpies -681.002717 Eh
Sum of electronic and thermal Free Energies -681.065244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4551 -5.8754 0.0947 8.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1826 -97.2891 -100.5485 7.8616 -0.3447 0.0855

Report data Creative Commons License
This HTML file Creative Commons License