GENERAL INFO

Title: 000265031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2Cl2N2
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: -1555.62272987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 -0.8901 -0.0007 0.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8587 -142.3130 -148.0380 0.2391 0.0042 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1555.62275395 Eh
Zero-point correction 0.178719 Eh
Thermal correction to Energy 0.196617 Eh
Thermal correction to Enthalpy 0.197562 Eh
Thermal correction to Gibbs Free Energy 0.131252 Eh
Sum of electronic and zero-point Energies -1555.444035 Eh
Sum of electronic and thermal Energies -1555.426137 Eh
Sum of electronic and thermal Enthalpies -1555.425192 Eh
Sum of electronic and thermal Free Energies -1555.491501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0595 0.8882 -0.0007 0.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8104 -142.4191 -148.0382 -0.3644 -0.0046 0.0000

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