GENERAL INFO

Title: 000017663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11571
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: -1414.97286411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1398 -1.0351 1.9081 2.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7801 -130.2118 -106.2382 -2.9487 0.7664 4.7648

JOB |

Energies

Energy Value Units
SCF Done: -1414.97289049 Eh
Zero-point correction 0.226434 Eh
Thermal correction to Energy 0.242916 Eh
Thermal correction to Enthalpy 0.243860 Eh
Thermal correction to Gibbs Free Energy 0.176856 Eh
Sum of electronic and zero-point Energies -1414.746456 Eh
Sum of electronic and thermal Energies -1414.729975 Eh
Sum of electronic and thermal Enthalpies -1414.729030 Eh
Sum of electronic and thermal Free Energies -1414.796034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0468 -1.4218 1.6453 2.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9827 -130.6984 -104.4376 -2.3226 -1.4639 -1.2851

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