GENERAL INFO

Title: 000183582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 Cl 1 F 1 N 1 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: -1649.18465206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7528 -4.5359 -1.0978 5.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0313 -159.9818 -170.0131 9.0073 -1.7843 8.9865

JOB |

Energies

Energy Value Units
SCF Done: -1649.18460972 Eh
Zero-point correction 0.329984 Eh
Thermal correction to Energy 0.352765 Eh
Thermal correction to Enthalpy 0.353709 Eh
Thermal correction to Gibbs Free Energy 0.275858 Eh
Sum of electronic and zero-point Energies -1648.854625 Eh
Sum of electronic and thermal Energies -1648.831845 Eh
Sum of electronic and thermal Enthalpies -1648.830901 Eh
Sum of electronic and thermal Free Energies -1648.908752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9677 -4.5197 0.3469 5.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9387 -156.2061 -172.5119 -8.3273 -2.4780 -7.7882

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