GENERAL INFO

Title: 000132313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Cl 1 N 6 O 1
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: -1714.11667676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6508 6.8387 -0.6060 11.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9228 -199.8031 -173.7444 12.0520 6.0925 0.4097

JOB |

Energies

Energy Value Units
SCF Done: -1714.11658650 Eh
Zero-point correction 0.413747 Eh
Thermal correction to Energy 0.440976 Eh
Thermal correction to Enthalpy 0.441920 Eh
Thermal correction to Gibbs Free Energy 0.352831 Eh
Sum of electronic and zero-point Energies -1713.702839 Eh
Sum of electronic and thermal Energies -1713.675611 Eh
Sum of electronic and thermal Enthalpies -1713.674667 Eh
Sum of electronic and thermal Free Energies -1713.763756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7595 -6.5351 -1.5917 11.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9327 -197.1216 -175.3372 14.3685 -1.7185 -5.3383

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