GENERAL INFO

Title: 000178472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 2 N 4
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: -709.273080559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6345 -1.9211 5.4196 5.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3729 -112.6766 -129.1214 -7.0445 5.3537 6.5743

JOB |

Energies

Energy Value Units
SCF Done: -709.273123908 Eh
Zero-point correction 0.220034 Eh
Thermal correction to Energy 0.238193 Eh
Thermal correction to Enthalpy 0.239137 Eh
Thermal correction to Gibbs Free Energy 0.169194 Eh
Sum of electronic and zero-point Energies -709.053090 Eh
Sum of electronic and thermal Energies -709.034931 Eh
Sum of electronic and thermal Enthalpies -709.033987 Eh
Sum of electronic and thermal Free Energies -709.103930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9430 -3.5890 4.4383 5.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9475 -117.2041 -118.5436 6.7645 1.8999 6.6652

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