GENERAL INFO

Title: 000082420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 N 2 O 2
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: -811.262001495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6905 -0.9743 0.0029 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9253 -111.8628 -123.4973 -6.2264 0.0009 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -811.262051537 Eh
Zero-point correction 0.200295 Eh
Thermal correction to Energy 0.215195 Eh
Thermal correction to Enthalpy 0.216139 Eh
Thermal correction to Gibbs Free Energy 0.158014 Eh
Sum of electronic and zero-point Energies -811.061757 Eh
Sum of electronic and thermal Energies -811.046857 Eh
Sum of electronic and thermal Enthalpies -811.045912 Eh
Sum of electronic and thermal Free Energies -811.104038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5650 1.1651 0.0029 1.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4806 -110.0315 -123.5005 -6.9387 0.0021 0.0029

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