GENERAL INFO

Title: 000044026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 2 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: -1594.84707117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2924 -1.0942 0.9813 3.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1186 -123.0444 -122.6438 4.9159 -5.1496 -1.7768

JOB |

Energies

Energy Value Units
SCF Done: -1594.84709156 Eh
Zero-point correction 0.311266 Eh
Thermal correction to Energy 0.329506 Eh
Thermal correction to Enthalpy 0.330450 Eh
Thermal correction to Gibbs Free Energy 0.263548 Eh
Sum of electronic and zero-point Energies -1594.535826 Eh
Sum of electronic and thermal Energies -1594.517586 Eh
Sum of electronic and thermal Enthalpies -1594.516641 Eh
Sum of electronic and thermal Free Energies -1594.583544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4819 0.8176 0.4526 3.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0025 -119.7146 -124.2579 1.6520 2.2099 1.5952

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