GENERAL INFO

Title: 000016892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12102
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: -1414.97051070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5601 -0.2589 -1.9672 4.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4426 -129.1146 -110.4393 0.7167 1.8703 6.8507

JOB |

Energies

Energy Value Units
SCF Done: -1414.97049040 Eh
Zero-point correction 0.226371 Eh
Thermal correction to Energy 0.242886 Eh
Thermal correction to Enthalpy 0.243831 Eh
Thermal correction to Gibbs Free Energy 0.176900 Eh
Sum of electronic and zero-point Energies -1414.744119 Eh
Sum of electronic and thermal Energies -1414.727604 Eh
Sum of electronic and thermal Enthalpies -1414.726660 Eh
Sum of electronic and thermal Free Energies -1414.793591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5229 -0.2285 2.0372 4.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0789 -128.7224 -109.1139 -1.8123 1.0196 7.4843

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