GENERAL INFO

Title: 000253589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2Br3NO2
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: -321.062772185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6120 -0.8791 -0.0012 2.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1507 -64.4967 -76.7747 -0.7127 -0.0084 0.0777

JOB |

Energies

Energy Value Units
SCF Done: -321.062760567 Eh
Zero-point correction 0.022489 Eh
Thermal correction to Energy 0.030836 Eh
Thermal correction to Enthalpy 0.031780 Eh
Thermal correction to Gibbs Free Energy -0.014643 Eh
Sum of electronic and zero-point Energies -321.040271 Eh
Sum of electronic and thermal Energies -321.031924 Eh
Sum of electronic and thermal Enthalpies -321.030980 Eh
Sum of electronic and thermal Free Energies -321.077403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 -2.7232 0.0001 2.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1904 -76.5642 -76.7744 4.5633 0.0006 -0.0002

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