GENERAL INFO

Title: 000284681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Br2N2
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: -523.800797032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8774 -0.4762 -2.5995 6.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0734 -102.0075 -106.3440 3.0257 -9.7551 -5.1297

JOB |

Energies

Energy Value Units
SCF Done: -523.800750219 Eh
Zero-point correction 0.199166 Eh
Thermal correction to Energy 0.214375 Eh
Thermal correction to Enthalpy 0.215319 Eh
Thermal correction to Gibbs Free Energy 0.153337 Eh
Sum of electronic and zero-point Energies -523.601585 Eh
Sum of electronic and thermal Energies -523.586375 Eh
Sum of electronic and thermal Enthalpies -523.585431 Eh
Sum of electronic and thermal Free Energies -523.647413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0417 3.7652 1.3903 6.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5437 -94.3277 -103.9058 -15.9257 -2.9241 -3.2210

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