GENERAL INFO

Title: 000209660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 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: -1766.70490040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8691 0.0044 -0.1531 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6590 -164.4550 -150.4488 2.2271 -1.3664 2.0488

JOB |

Energies

Energy Value Units
SCF Done: -1766.70489521 Eh
Zero-point correction 0.385211 Eh
Thermal correction to Energy 0.409971 Eh
Thermal correction to Enthalpy 0.410915 Eh
Thermal correction to Gibbs Free Energy 0.326413 Eh
Sum of electronic and zero-point Energies -1766.319685 Eh
Sum of electronic and thermal Energies -1766.294924 Eh
Sum of electronic and thermal Enthalpies -1766.293980 Eh
Sum of electronic and thermal Free Energies -1766.378482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8579 -0.1627 0.2969 3.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4868 -164.9479 -150.4323 1.6363 -1.1666 0.4630

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