GENERAL INFO

Title: 000038535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -994.846734634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6285 2.9241 -0.4758 3.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4428 -109.3783 -106.8269 -3.0162 8.0733 2.3236

JOB |

Energies

Energy Value Units
SCF Done: -994.846691086 Eh
Zero-point correction 0.262201 Eh
Thermal correction to Energy 0.279029 Eh
Thermal correction to Enthalpy 0.279973 Eh
Thermal correction to Gibbs Free Energy 0.214433 Eh
Sum of electronic and zero-point Energies -994.584490 Eh
Sum of electronic and thermal Energies -994.567662 Eh
Sum of electronic and thermal Enthalpies -994.566718 Eh
Sum of electronic and thermal Free Energies -994.632258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9877 3.1555 0.7032 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9891 -106.2902 -106.0064 3.9765 6.9323 -3.6854

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