GENERAL INFO

Title: 000178496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 2 N 4 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: -784.438463729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8995 1.0043 3.0361 3.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7584 -120.5882 -135.6649 -0.1470 -5.2424 12.0773

JOB |

Energies

Energy Value Units
SCF Done: -784.438410838 Eh
Zero-point correction 0.223518 Eh
Thermal correction to Energy 0.243072 Eh
Thermal correction to Enthalpy 0.244016 Eh
Thermal correction to Gibbs Free Energy 0.170836 Eh
Sum of electronic and zero-point Energies -784.214893 Eh
Sum of electronic and thermal Energies -784.195339 Eh
Sum of electronic and thermal Enthalpies -784.194394 Eh
Sum of electronic and thermal Free Energies -784.267575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2512 -3.1941 0.8773 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6424 -120.5801 -136.2518 -6.5566 0.6984 9.2784

Report data Creative Commons License
This HTML file Creative Commons License