GENERAL INFO

Title: 000155632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -707.672704108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2397 0.0001 1.2034 3.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2182 -63.0246 -67.3232 0.0001 0.6326 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -707.672697060 Eh
Zero-point correction 0.147857 Eh
Thermal correction to Energy 0.156261 Eh
Thermal correction to Enthalpy 0.157205 Eh
Thermal correction to Gibbs Free Energy 0.113761 Eh
Sum of electronic and zero-point Energies -707.524840 Eh
Sum of electronic and thermal Energies -707.516436 Eh
Sum of electronic and thermal Enthalpies -707.515492 Eh
Sum of electronic and thermal Free Energies -707.558936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9118 -1.8607 0.0000 3.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1128 -67.4122 -63.0249 0.5680 0.0000 0.0000

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