GENERAL INFO

Title: 000051222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 F 1 N 2 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: -1473.51517189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6021 0.3621 0.9156 1.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9545 -119.7060 -143.2265 8.3278 2.0997 -4.9534

JOB |

Energies

Energy Value Units
SCF Done: -1473.51514598 Eh
Zero-point correction 0.251499 Eh
Thermal correction to Energy 0.271263 Eh
Thermal correction to Enthalpy 0.272207 Eh
Thermal correction to Gibbs Free Energy 0.198504 Eh
Sum of electronic and zero-point Energies -1473.263647 Eh
Sum of electronic and thermal Energies -1473.243883 Eh
Sum of electronic and thermal Enthalpies -1473.242939 Eh
Sum of electronic and thermal Free Energies -1473.316642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6437 0.2014 -0.9361 1.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6339 -117.8565 -143.8951 -4.1292 2.3530 1.6313

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