GENERAL INFO

Title: 000289731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12BrN3O
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: -754.471844697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6688 1.2904 0.2477 3.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0767 -105.2226 -115.8678 -1.7260 -0.7396 5.2083

JOB |

Energies

Energy Value Units
SCF Done: -754.471809769 Eh
Zero-point correction 0.227532 Eh
Thermal correction to Energy 0.243949 Eh
Thermal correction to Enthalpy 0.244893 Eh
Thermal correction to Gibbs Free Energy 0.181408 Eh
Sum of electronic and zero-point Energies -754.244278 Eh
Sum of electronic and thermal Energies -754.227861 Eh
Sum of electronic and thermal Enthalpies -754.226917 Eh
Sum of electronic and thermal Free Energies -754.290402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6801 1.2505 -0.2832 3.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8176 -104.3442 -116.5072 3.4062 -0.9821 -4.4993

Report data Creative Commons License
This HTML file Creative Commons License