GENERAL INFO

Title: 000111286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1880.85230926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3688 -0.9992 1.0035 1.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5794 -148.2502 -168.7522 2.6172 7.5288 -2.5868

JOB |

Energies

Energy Value Units
SCF Done: -1880.85225786 Eh
Zero-point correction 0.404547 Eh
Thermal correction to Energy 0.429119 Eh
Thermal correction to Enthalpy 0.430063 Eh
Thermal correction to Gibbs Free Energy 0.344413 Eh
Sum of electronic and zero-point Energies -1880.447711 Eh
Sum of electronic and thermal Energies -1880.423139 Eh
Sum of electronic and thermal Enthalpies -1880.422195 Eh
Sum of electronic and thermal Free Energies -1880.507845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4212 -0.6879 -1.2209 1.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5865 -150.7409 -165.4282 -3.6172 7.1642 7.3309

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