GENERAL INFO

Title: 000196704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1673.69006283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3131 4.2369 -3.3017 8.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9297 -161.9479 -188.3604 23.1531 -15.7591 18.8788

JOB |

Energies

Energy Value Units
SCF Done: -1673.69003311 Eh
Zero-point correction 0.364464 Eh
Thermal correction to Energy 0.389622 Eh
Thermal correction to Enthalpy 0.390566 Eh
Thermal correction to Gibbs Free Energy 0.305034 Eh
Sum of electronic and zero-point Energies -1673.325569 Eh
Sum of electronic and thermal Energies -1673.300411 Eh
Sum of electronic and thermal Enthalpies -1673.299467 Eh
Sum of electronic and thermal Free Energies -1673.384999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1141 0.0687 4.2550 8.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4630 -164.8800 -175.8605 2.5027 26.4203 -17.4926

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