GENERAL INFO

Title: 000091768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 Cl 1 F 3 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: -2096.63363004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9449 -1.0056 -0.2393 3.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5797 -205.7313 -207.3627 10.3897 25.9144 -4.9373

JOB |

Energies

Energy Value Units
SCF Done: -2096.63372581 Eh
Zero-point correction 0.420820 Eh
Thermal correction to Energy 0.453355 Eh
Thermal correction to Enthalpy 0.454299 Eh
Thermal correction to Gibbs Free Energy 0.351346 Eh
Sum of electronic and zero-point Energies -2096.212906 Eh
Sum of electronic and thermal Energies -2096.180371 Eh
Sum of electronic and thermal Enthalpies -2096.179427 Eh
Sum of electronic and thermal Free Energies -2096.282379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8686 -1.2048 -0.2534 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4709 -205.3548 -205.6458 9.7493 22.9290 -5.8575

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