GENERAL INFO

Title: 000213843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrClN2
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: -1126.25132707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4686 3.4649 0.9860 5.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2227 -120.8107 -121.1893 -0.6119 -1.6843 0.3077

JOB |

Energies

Energy Value Units
SCF Done: -1126.25142159 Eh
Zero-point correction 0.291143 Eh
Thermal correction to Energy 0.310068 Eh
Thermal correction to Enthalpy 0.311012 Eh
Thermal correction to Gibbs Free Energy 0.240518 Eh
Sum of electronic and zero-point Energies -1125.960279 Eh
Sum of electronic and thermal Energies -1125.941354 Eh
Sum of electronic and thermal Enthalpies -1125.940410 Eh
Sum of electronic and thermal Free Energies -1126.010904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9638 -2.8328 -0.5321 5.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5421 -120.1121 -121.5202 4.6753 1.7041 -0.2845

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