GENERAL INFO

Title: 000075217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1884.44547922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -0.0268 -0.0057 0.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1343 -174.4954 -172.3346 -0.3388 29.2906 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1884.44547329 Eh
Zero-point correction 0.471275 Eh
Thermal correction to Energy 0.499355 Eh
Thermal correction to Enthalpy 0.500299 Eh
Thermal correction to Gibbs Free Energy 0.405169 Eh
Sum of electronic and zero-point Energies -1883.974198 Eh
Sum of electronic and thermal Energies -1883.946119 Eh
Sum of electronic and thermal Enthalpies -1883.945174 Eh
Sum of electronic and thermal Free Energies -1884.040304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -0.0058 0.0269 0.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9281 -168.5460 -174.4933 28.0650 -0.0416 -0.0214

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