GENERAL INFO

Title: 000052815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1839.22602443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -1.5450 2.7284 3.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4103 -166.0676 -147.2846 -0.5343 -0.3718 -10.0752

JOB |

Energies

Energy Value Units
SCF Done: -1839.22602479 Eh
Zero-point correction 0.333920 Eh
Thermal correction to Energy 0.355444 Eh
Thermal correction to Enthalpy 0.356388 Eh
Thermal correction to Gibbs Free Energy 0.281449 Eh
Sum of electronic and zero-point Energies -1838.892105 Eh
Sum of electronic and thermal Energies -1838.870581 Eh
Sum of electronic and thermal Enthalpies -1838.869637 Eh
Sum of electronic and thermal Free Energies -1838.944576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2409 -1.8161 -2.5441 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2758 -162.6631 -149.2582 0.4432 1.3810 12.7419

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