GENERAL INFO

Title: 000152790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98538
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: -1638.37833518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7671 -3.7687 -0.0369 4.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8493 -166.6745 -158.5906 3.6681 -0.1029 -5.6793

JOB |

Energies

Energy Value Units
SCF Done: -1638.37835285 Eh
Zero-point correction 0.338179 Eh
Thermal correction to Energy 0.362566 Eh
Thermal correction to Enthalpy 0.363510 Eh
Thermal correction to Gibbs Free Energy 0.281504 Eh
Sum of electronic and zero-point Energies -1638.040173 Eh
Sum of electronic and thermal Energies -1638.015787 Eh
Sum of electronic and thermal Enthalpies -1638.014843 Eh
Sum of electronic and thermal Free Energies -1638.096849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3052 3.4236 0.5445 4.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7780 -165.4592 -160.2177 -8.3445 0.0445 -6.2260

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