GENERAL INFO

Title: 000042528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 2 N 4
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: -1992.57014719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8125 1.6319 -3.4403 6.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3574 -178.6622 -184.3226 4.2224 -4.9062 8.2632

JOB |

Energies

Energy Value Units
SCF Done: -1992.57006747 Eh
Zero-point correction 0.456586 Eh
Thermal correction to Energy 0.485711 Eh
Thermal correction to Enthalpy 0.486655 Eh
Thermal correction to Gibbs Free Energy 0.392201 Eh
Sum of electronic and zero-point Energies -1992.113482 Eh
Sum of electronic and thermal Energies -1992.084356 Eh
Sum of electronic and thermal Enthalpies -1992.083412 Eh
Sum of electronic and thermal Free Energies -1992.177866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7444 -2.7879 -2.7417 6.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6195 -180.7334 -181.2631 5.0330 5.8557 -8.2285

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