GENERAL INFO

Title: 000040008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25885
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: -707.673950402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4179 -1.0977 -1.8761 4.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5229 -66.7134 -64.2982 -0.3132 0.2422 -2.9830

JOB |

Energies

Energy Value Units
SCF Done: -707.673837849 Eh
Zero-point correction 0.148423 Eh
Thermal correction to Energy 0.156742 Eh
Thermal correction to Enthalpy 0.157686 Eh
Thermal correction to Gibbs Free Energy 0.114006 Eh
Sum of electronic and zero-point Energies -707.525415 Eh
Sum of electronic and thermal Energies -707.517096 Eh
Sum of electronic and thermal Enthalpies -707.516152 Eh
Sum of electronic and thermal Free Energies -707.559832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9897 -2.1863 1.6398 4.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7752 -67.2089 -62.8669 1.9895 -1.4443 1.7174

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