GENERAL INFO

Title: 000052867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1803.54040283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4236 -0.0113 0.0066 0.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4093 -182.9609 -164.7507 -0.0356 -0.0054 -15.2824

JOB |

Energies

Energy Value Units
SCF Done: -1803.54038328 Eh
Zero-point correction 0.368884 Eh
Thermal correction to Energy 0.392533 Eh
Thermal correction to Enthalpy 0.393477 Eh
Thermal correction to Gibbs Free Energy 0.309965 Eh
Sum of electronic and zero-point Energies -1803.171499 Eh
Sum of electronic and thermal Energies -1803.147850 Eh
Sum of electronic and thermal Enthalpies -1803.146906 Eh
Sum of electronic and thermal Free Energies -1803.230418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -0.4236 0.0115 0.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6395 -134.3610 -156.0647 0.0503 0.0235 -0.0226

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