GENERAL INFO

Title: 000190667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 F 1 N 2 O 3
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: -1549.84664458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -1.2274 2.4796 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2710 -121.5011 -151.9626 -1.8025 -3.8001 2.6401

JOB |

Energies

Energy Value Units
SCF Done: -1549.84669226 Eh
Zero-point correction 0.276901 Eh
Thermal correction to Energy 0.298920 Eh
Thermal correction to Enthalpy 0.299864 Eh
Thermal correction to Gibbs Free Energy 0.222231 Eh
Sum of electronic and zero-point Energies -1549.569791 Eh
Sum of electronic and thermal Energies -1549.547773 Eh
Sum of electronic and thermal Enthalpies -1549.546828 Eh
Sum of electronic and thermal Free Energies -1549.624462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 0.7072 -2.7086 2.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2175 -119.9966 -149.0538 3.3016 9.1570 -0.5306

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