GENERAL INFO

Title: 000254903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br3NO3
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: -857.827453895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6477 -3.4299 0.4709 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1703 -139.4229 -151.7005 0.5236 -0.1126 -4.1337

JOB |

Energies

Energy Value Units
SCF Done: -857.827438627 Eh
Zero-point correction 0.187397 Eh
Thermal correction to Energy 0.206991 Eh
Thermal correction to Enthalpy 0.207936 Eh
Thermal correction to Gibbs Free Energy 0.134387 Eh
Sum of electronic and zero-point Energies -857.640041 Eh
Sum of electronic and thermal Energies -857.620447 Eh
Sum of electronic and thermal Enthalpies -857.619503 Eh
Sum of electronic and thermal Free Energies -857.693051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8473 3.2972 0.1257 4.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0297 -137.8499 -152.3475 6.0333 0.2830 2.9977

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