GENERAL INFO

Title: 000279108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18Cl3N
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: -2320.61401983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0130 -5.1677 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6189 -161.7113 -177.0043 0.0664 -0.0183 0.0782

JOB |

Energies

Energy Value Units
SCF Done: -2320.61404726 Eh
Zero-point correction 0.339089 Eh
Thermal correction to Energy 0.363694 Eh
Thermal correction to Enthalpy 0.364638 Eh
Thermal correction to Gibbs Free Energy 0.281448 Eh
Sum of electronic and zero-point Energies -2320.274958 Eh
Sum of electronic and thermal Energies -2320.250354 Eh
Sum of electronic and thermal Enthalpies -2320.249409 Eh
Sum of electronic and thermal Free Energies -2320.332599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.0139 5.1679 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5998 -161.7318 -176.1631 0.0488 0.0588 -0.0638

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