GENERAL INFO

Title: 000189585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -759.358267137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7710 0.9703 0.0036 3.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2094 -62.9950 -73.3624 3.8223 -0.0130 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -759.358272904 Eh
Zero-point correction 0.095758 Eh
Thermal correction to Energy 0.104320 Eh
Thermal correction to Enthalpy 0.105264 Eh
Thermal correction to Gibbs Free Energy 0.061127 Eh
Sum of electronic and zero-point Energies -759.262515 Eh
Sum of electronic and thermal Energies -759.253953 Eh
Sum of electronic and thermal Enthalpies -759.253009 Eh
Sum of electronic and thermal Free Energies -759.297146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8176 0.7663 -0.0036 3.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2554 -62.0695 -73.3629 -2.1088 -0.0158 0.0029

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