GENERAL INFO

Title: 000238685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Br2ClN2
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: -1136.62841198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3320 0.3404 3.5919 3.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6596 -133.0388 -132.5606 5.1856 2.1497 3.5648

JOB |

Energies

Energy Value Units
SCF Done: -1136.62839659 Eh
Zero-point correction 0.235159 Eh
Thermal correction to Energy 0.254873 Eh
Thermal correction to Enthalpy 0.255817 Eh
Thermal correction to Gibbs Free Energy 0.182720 Eh
Sum of electronic and zero-point Energies -1136.393238 Eh
Sum of electronic and thermal Energies -1136.373524 Eh
Sum of electronic and thermal Enthalpies -1136.372580 Eh
Sum of electronic and thermal Free Energies -1136.445677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4337 -1.6523 3.1637 3.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9009 -135.9008 -128.2679 2.8140 9.5405 -0.2587

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