GENERAL INFO

Title: 000055004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 1 Cl 1 N 1
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: -604.697965457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7308 0.0804 1.6651 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2807 -44.2586 -42.5182 -1.3199 0.5073 -0.4394

JOB |

Energies

Energy Value Units
SCF Done: -604.697950815 Eh
Zero-point correction 0.025972 Eh
Thermal correction to Energy 0.031458 Eh
Thermal correction to Enthalpy 0.032402 Eh
Thermal correction to Gibbs Free Energy -0.005116 Eh
Sum of electronic and zero-point Energies -604.671978 Eh
Sum of electronic and thermal Energies -604.666493 Eh
Sum of electronic and thermal Enthalpies -604.665548 Eh
Sum of electronic and thermal Free Energies -604.703066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9370 -1.3616 1.7442 2.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3557 -51.6446 -42.4307 -3.9540 2.0068 1.2547

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