GENERAL INFO

Title: 000016781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1882.06233435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0441 0.0002 1.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6244 -169.4520 -170.9822 0.0020 19.2806 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1882.06229245 Eh
Zero-point correction 0.430163 Eh
Thermal correction to Energy 0.454450 Eh
Thermal correction to Enthalpy 0.455394 Eh
Thermal correction to Gibbs Free Energy 0.372096 Eh
Sum of electronic and zero-point Energies -1881.632129 Eh
Sum of electronic and thermal Energies -1881.607843 Eh
Sum of electronic and thermal Enthalpies -1881.606899 Eh
Sum of electronic and thermal Free Energies -1881.690197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.0436 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6517 -166.9528 -169.0943 19.6235 0.0000 -0.0004

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