GENERAL INFO

Title: 000029380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2
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: -1304.92953721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2859 -3.6623 0.7250 3.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7350 -141.0266 -135.9537 11.0096 -7.6038 6.4619

JOB |

Energies

Energy Value Units
SCF Done: -1304.92959419 Eh
Zero-point correction 0.354933 Eh
Thermal correction to Energy 0.374081 Eh
Thermal correction to Enthalpy 0.375025 Eh
Thermal correction to Gibbs Free Energy 0.308198 Eh
Sum of electronic and zero-point Energies -1304.574661 Eh
Sum of electronic and thermal Energies -1304.555513 Eh
Sum of electronic and thermal Enthalpies -1304.554569 Eh
Sum of electronic and thermal Free Energies -1304.621396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 -3.8900 0.2332 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3591 -137.0396 -134.4727 14.0564 -6.9109 4.2427

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