GENERAL INFO

Title: 000038561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24815
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: -1073.34082765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2650 2.2496 -1.5899 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0590 -122.4569 -117.8977 11.1524 6.2222 -1.8202

JOB |

Energies

Energy Value Units
SCF Done: -1073.34073240 Eh
Zero-point correction 0.318568 Eh
Thermal correction to Energy 0.336961 Eh
Thermal correction to Enthalpy 0.337905 Eh
Thermal correction to Gibbs Free Energy 0.268411 Eh
Sum of electronic and zero-point Energies -1073.022164 Eh
Sum of electronic and thermal Energies -1073.003772 Eh
Sum of electronic and thermal Enthalpies -1073.002827 Eh
Sum of electronic and thermal Free Energies -1073.072321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2588 1.9697 1.4810 2.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2968 -110.6447 -114.6261 -7.1359 7.0687 -2.5875

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