GENERAL INFO

Title: 000027449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Br 3 N 1 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: -783.883477334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4694 -3.2892 -0.8959 4.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4670 -140.5883 -153.3813 -2.5363 10.1590 -7.4477

JOB |

Energies

Energy Value Units
SCF Done: -783.883460594 Eh
Zero-point correction 0.205927 Eh
Thermal correction to Energy 0.224900 Eh
Thermal correction to Enthalpy 0.225845 Eh
Thermal correction to Gibbs Free Energy 0.151468 Eh
Sum of electronic and zero-point Energies -783.677534 Eh
Sum of electronic and thermal Energies -783.658560 Eh
Sum of electronic and thermal Enthalpies -783.657616 Eh
Sum of electronic and thermal Free Energies -783.731992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8043 2.0402 2.3860 4.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7443 -156.3910 -136.0597 7.6010 -9.1260 0.2791

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