GENERAL INFO

Title: 000162342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 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: -1490.44346806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4149 -0.9664 5.2382 9.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6487 -160.1839 -157.9034 3.8255 12.7556 17.3285

JOB |

Energies

Energy Value Units
SCF Done: -1490.44332276 Eh
Zero-point correction 0.377567 Eh
Thermal correction to Energy 0.400326 Eh
Thermal correction to Enthalpy 0.401270 Eh
Thermal correction to Gibbs Free Energy 0.321119 Eh
Sum of electronic and zero-point Energies -1490.065756 Eh
Sum of electronic and thermal Energies -1490.042997 Eh
Sum of electronic and thermal Enthalpies -1490.042053 Eh
Sum of electronic and thermal Free Energies -1490.122204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8410 1.5246 -5.8509 9.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5891 -163.5841 -149.7217 0.2922 -10.5800 15.4469

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