GENERAL INFO

Title: 000152788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 Cl 1 N 4 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: -1638.37690322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4336 -0.2411 2.5877 7.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7589 -148.3543 -166.9683 20.6433 0.0459 5.9620

JOB |

Energies

Energy Value Units
SCF Done: -1638.37689762 Eh
Zero-point correction 0.338014 Eh
Thermal correction to Energy 0.362465 Eh
Thermal correction to Enthalpy 0.363409 Eh
Thermal correction to Gibbs Free Energy 0.281692 Eh
Sum of electronic and zero-point Energies -1638.038883 Eh
Sum of electronic and thermal Energies -1638.014433 Eh
Sum of electronic and thermal Enthalpies -1638.013488 Eh
Sum of electronic and thermal Free Energies -1638.095206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7807 -7.5238 -1.4940 7.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9614 -162.1274 -169.7074 13.8521 -2.5630 4.4229

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