GENERAL INFO

Title: 000032626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 Cl 3 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: -1922.46418769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8001 4.1532 0.5388 6.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4008 -122.9596 -123.5521 -12.4343 -1.6001 -0.9050

JOB |

Energies

Energy Value Units
SCF Done: -1922.46416459 Eh
Zero-point correction 0.179699 Eh
Thermal correction to Energy 0.196795 Eh
Thermal correction to Enthalpy 0.197739 Eh
Thermal correction to Gibbs Free Energy 0.129736 Eh
Sum of electronic and zero-point Energies -1922.284466 Eh
Sum of electronic and thermal Energies -1922.267370 Eh
Sum of electronic and thermal Enthalpies -1922.266425 Eh
Sum of electronic and thermal Free Energies -1922.334429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1644 4.8210 0.0226 6.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4122 -116.2500 -123.2818 -16.1517 0.0347 0.1832

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