GENERAL INFO

Title: 000035763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Br 3 N 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: -381.979492599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8956 1.8096 0.7661 5.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2056 -93.4945 -93.3396 3.6060 -0.0914 -0.5197

JOB |

Energies

Energy Value Units
SCF Done: -381.979502130 Eh
Zero-point correction 0.122761 Eh
Thermal correction to Energy 0.135316 Eh
Thermal correction to Enthalpy 0.136260 Eh
Thermal correction to Gibbs Free Energy 0.079937 Eh
Sum of electronic and zero-point Energies -381.856741 Eh
Sum of electronic and thermal Energies -381.844186 Eh
Sum of electronic and thermal Enthalpies -381.843242 Eh
Sum of electronic and thermal Free Energies -381.899565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0162 4.3129 -0.3651 5.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2535 -94.4007 -93.3780 2.1966 -0.2113 0.3046

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