GENERAL INFO

Title: 000299459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188039
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: -861.090954613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8091 -1.7039 -1.8106 3.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1724 -84.6990 -90.7209 4.9661 -7.2034 1.0356

JOB |

Energies

Energy Value Units
SCF Done: -861.090958878 Eh
Zero-point correction 0.189486 Eh
Thermal correction to Energy 0.202947 Eh
Thermal correction to Enthalpy 0.203891 Eh
Thermal correction to Gibbs Free Energy 0.148222 Eh
Sum of electronic and zero-point Energies -860.901473 Eh
Sum of electronic and thermal Energies -860.888012 Eh
Sum of electronic and thermal Enthalpies -860.887068 Eh
Sum of electronic and thermal Free Energies -860.942737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8988 2.4165 1.6755 3.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1754 -79.5740 -89.6499 0.0385 7.2305 -1.6741

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