GENERAL INFO

Title: 000158450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 Cl 1 F 2 N 3 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: -1782.59733288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 6.5607 -4.9910 8.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5659 -172.2587 -175.0933 -11.8599 27.0732 7.2558

JOB |

Energies

Energy Value Units
SCF Done: -1782.59727144 Eh
Zero-point correction 0.324599 Eh
Thermal correction to Energy 0.351644 Eh
Thermal correction to Enthalpy 0.352588 Eh
Thermal correction to Gibbs Free Energy 0.262006 Eh
Sum of electronic and zero-point Energies -1782.272672 Eh
Sum of electronic and thermal Energies -1782.245627 Eh
Sum of electronic and thermal Enthalpies -1782.244683 Eh
Sum of electronic and thermal Free Energies -1782.335265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1199 7.4453 -3.5482 8.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0865 -176.2778 -170.0770 -19.7536 25.8811 6.5734

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