GENERAL INFO

Title: 000161818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1562.08441050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2431 3.4169 0.1727 9.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4005 -147.8162 -160.9181 71.9661 22.5347 8.2730

JOB |

Energies

Energy Value Units
SCF Done: -1562.08439687 Eh
Zero-point correction 0.389326 Eh
Thermal correction to Energy 0.415741 Eh
Thermal correction to Enthalpy 0.416685 Eh
Thermal correction to Gibbs Free Energy 0.329645 Eh
Sum of electronic and zero-point Energies -1561.695071 Eh
Sum of electronic and thermal Energies -1561.668656 Eh
Sum of electronic and thermal Enthalpies -1561.667712 Eh
Sum of electronic and thermal Free Energies -1561.754752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1767 4.5626 0.9918 9.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5774 -138.0400 -164.2871 80.1749 4.0572 4.7557

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