GENERAL INFO

Title: 000277871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7BrN2
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: -355.275027378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0249 -2.3627 -0.0119 3.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5646 -50.6330 -69.2779 3.7668 -0.0169 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -355.274982718 Eh
Zero-point correction 0.121568 Eh
Thermal correction to Energy 0.130574 Eh
Thermal correction to Enthalpy 0.131519 Eh
Thermal correction to Gibbs Free Energy 0.087305 Eh
Sum of electronic and zero-point Energies -355.153415 Eh
Sum of electronic and thermal Energies -355.144408 Eh
Sum of electronic and thermal Enthalpies -355.143464 Eh
Sum of electronic and thermal Free Energies -355.187677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3552 1.8642 0.0128 3.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5874 -49.2499 -69.2774 -1.5203 0.0331 0.0153

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