GENERAL INFO

Title: 000070427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1921.25221116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0351 -2.0234 -1.5731 3.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2077 -168.3300 -166.0405 2.5107 3.9587 1.6659

JOB |

Energies

Energy Value Units
SCF Done: -1921.25219614 Eh
Zero-point correction 0.455390 Eh
Thermal correction to Energy 0.480789 Eh
Thermal correction to Enthalpy 0.481733 Eh
Thermal correction to Gibbs Free Energy 0.397495 Eh
Sum of electronic and zero-point Energies -1920.796806 Eh
Sum of electronic and thermal Energies -1920.771408 Eh
Sum of electronic and thermal Enthalpies -1920.770463 Eh
Sum of electronic and thermal Free Energies -1920.854701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7546 0.6593 -1.1200 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5351 -170.4610 -166.7121 1.3048 -3.7512 -0.3955

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