GENERAL INFO

Title: 000035590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 6 N 3 O 1
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: -549.509997828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3191 2.4637 0.1764 3.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4388 -140.4436 -143.5819 -10.0664 -0.5182 0.0928

JOB |

Energies

Energy Value Units
SCF Done: -549.509994491 Eh
Zero-point correction 0.087301 Eh
Thermal correction to Energy 0.105454 Eh
Thermal correction to Enthalpy 0.106398 Eh
Thermal correction to Gibbs Free Energy 0.034649 Eh
Sum of electronic and zero-point Energies -549.422694 Eh
Sum of electronic and thermal Energies -549.404540 Eh
Sum of electronic and thermal Enthalpies -549.403596 Eh
Sum of electronic and thermal Free Energies -549.475346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9487 2.7702 -0.0106 3.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8204 -133.6340 -143.5834 -10.0691 0.2825 -0.0177

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