GENERAL INFO

Title: 000261848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrCl
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: -861.091851916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3614 -1.9743 -1.8564 2.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6427 -82.0777 -90.7927 0.8615 -6.8546 -2.2342

JOB |

Energies

Energy Value Units
SCF Done: -861.091857931 Eh
Zero-point correction 0.189525 Eh
Thermal correction to Energy 0.203007 Eh
Thermal correction to Enthalpy 0.203952 Eh
Thermal correction to Gibbs Free Energy 0.148041 Eh
Sum of electronic and zero-point Energies -860.902333 Eh
Sum of electronic and thermal Energies -860.888851 Eh
Sum of electronic and thermal Enthalpies -860.887906 Eh
Sum of electronic and thermal Free Energies -860.943817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 2.0929 1.7599 2.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9978 -80.8951 -89.6854 2.7452 6.8417 -3.0824

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