GENERAL INFO

Title: 000038553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Br 1 Cl 1 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: -1073.33171296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6495 0.5349 -3.2585 3.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0146 -122.8559 -121.0239 16.4268 -6.5723 5.1506

JOB |

Energies

Energy Value Units
SCF Done: -1073.33157376 Eh
Zero-point correction 0.317913 Eh
Thermal correction to Energy 0.336284 Eh
Thermal correction to Enthalpy 0.337228 Eh
Thermal correction to Gibbs Free Energy 0.269473 Eh
Sum of electronic and zero-point Energies -1073.013661 Eh
Sum of electronic and thermal Energies -1072.995290 Eh
Sum of electronic and thermal Enthalpies -1072.994345 Eh
Sum of electronic and thermal Free Energies -1073.062101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5764 0.1611 3.3343 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2635 -112.3257 -118.5264 -12.1860 -6.9860 -3.7398

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