GENERAL INFO

Title: 000012754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 Cl 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: -704.062507886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9771 -0.2536 -0.0001 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2020 -57.7737 -66.0003 -0.7884 0.0002 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -704.062423771 Eh
Zero-point correction 0.079090 Eh
Thermal correction to Energy 0.086175 Eh
Thermal correction to Enthalpy 0.087119 Eh
Thermal correction to Gibbs Free Energy 0.045884 Eh
Sum of electronic and zero-point Energies -703.983334 Eh
Sum of electronic and thermal Energies -703.976249 Eh
Sum of electronic and thermal Enthalpies -703.975305 Eh
Sum of electronic and thermal Free Energies -704.016540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5502 -1.5571 0.0001 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6242 -58.2325 -66.0009 -0.7538 -0.0005 -0.0014

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