GENERAL INFO

Title: 000156616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 1 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: -1377.48459254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6472 0.4186 2.1304 4.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5812 -139.2458 -141.6779 -12.2903 -2.9529 8.7246

JOB |

Energies

Energy Value Units
SCF Done: -1377.48457376 Eh
Zero-point correction 0.299527 Eh
Thermal correction to Energy 0.317913 Eh
Thermal correction to Enthalpy 0.318857 Eh
Thermal correction to Gibbs Free Energy 0.251173 Eh
Sum of electronic and zero-point Energies -1377.185047 Eh
Sum of electronic and thermal Energies -1377.166661 Eh
Sum of electronic and thermal Enthalpies -1377.165717 Eh
Sum of electronic and thermal Free Energies -1377.233401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4467 -1.3855 2.0539 4.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3024 -133.4099 -140.9412 -10.6442 1.5667 -8.8610

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