GENERAL INFO

Title: 000108185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 6 O 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: -1788.11866774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2124 -0.3793 -1.2114 1.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9339 -191.1326 -188.6325 -23.4741 -5.3665 -0.1385

JOB |

Energies

Energy Value Units
SCF Done: -1788.11865000 Eh
Zero-point correction 0.397180 Eh
Thermal correction to Energy 0.425433 Eh
Thermal correction to Enthalpy 0.426377 Eh
Thermal correction to Gibbs Free Energy 0.334020 Eh
Sum of electronic and zero-point Energies -1787.721470 Eh
Sum of electronic and thermal Energies -1787.693217 Eh
Sum of electronic and thermal Enthalpies -1787.692273 Eh
Sum of electronic and thermal Free Energies -1787.784630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0068 -0.9718 1.0583 1.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7558 -177.1773 -186.1943 7.4975 14.4345 8.9726

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