GENERAL INFO

Title: 000294786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4Br3NO2
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: -628.035672372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2183 1.2728 -0.7646 2.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0490 -129.1495 -120.8568 -8.5422 -1.4371 2.5280

JOB |

Energies

Energy Value Units
SCF Done: -628.035651931 Eh
Zero-point correction 0.115761 Eh
Thermal correction to Energy 0.130401 Eh
Thermal correction to Enthalpy 0.131345 Eh
Thermal correction to Gibbs Free Energy 0.069847 Eh
Sum of electronic and zero-point Energies -627.919891 Eh
Sum of electronic and thermal Energies -627.905251 Eh
Sum of electronic and thermal Enthalpies -627.904307 Eh
Sum of electronic and thermal Free Energies -627.965805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4626 0.5609 -0.8641 2.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5647 -132.8217 -121.2280 -4.6805 -2.4669 1.6843

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