GENERAL INFO

Title: 000016893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 Cl 2 N 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: -1414.97343779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3864 1.6051 -2.9921 3.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8152 -130.5869 -110.5399 3.2217 -2.2156 -4.1439

JOB |

Energies

Energy Value Units
SCF Done: -1414.97342601 Eh
Zero-point correction 0.226536 Eh
Thermal correction to Energy 0.242967 Eh
Thermal correction to Enthalpy 0.243911 Eh
Thermal correction to Gibbs Free Energy 0.177336 Eh
Sum of electronic and zero-point Energies -1414.746890 Eh
Sum of electronic and thermal Energies -1414.730459 Eh
Sum of electronic and thermal Enthalpies -1414.729515 Eh
Sum of electronic and thermal Free Energies -1414.796090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7929 -0.7071 3.5091 3.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7113 -131.3765 -105.0146 -2.5322 0.8973 1.1473

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