GENERAL INFO

Title: 000251469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrN6
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: -765.515215161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5199 -2.9742 -0.6726 4.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0613 -106.4185 -119.1658 -10.3557 -2.0258 2.5695

JOB |

Energies

Energy Value Units
SCF Done: -765.515209535 Eh
Zero-point correction 0.193720 Eh
Thermal correction to Energy 0.209816 Eh
Thermal correction to Enthalpy 0.210760 Eh
Thermal correction to Gibbs Free Energy 0.148404 Eh
Sum of electronic and zero-point Energies -765.321490 Eh
Sum of electronic and thermal Energies -765.305394 Eh
Sum of electronic and thermal Enthalpies -765.304450 Eh
Sum of electronic and thermal Free Energies -765.366805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3881 3.1946 0.0179 4.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4712 -105.6675 -119.6586 13.5674 -0.0427 -0.0515

Report data Creative Commons License
This HTML file Creative Commons License