GENERAL INFO

Title: 000051449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 2 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: -2164.99877252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7116 -0.0775 -0.0846 0.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.3063 -198.4431 -183.4926 33.1249 -3.3126 -5.4630

JOB |

Energies

Energy Value Units
SCF Done: -2164.99876472 Eh
Zero-point correction 0.359497 Eh
Thermal correction to Energy 0.385787 Eh
Thermal correction to Enthalpy 0.386731 Eh
Thermal correction to Gibbs Free Energy 0.297291 Eh
Sum of electronic and zero-point Energies -2164.639268 Eh
Sum of electronic and thermal Energies -2164.612978 Eh
Sum of electronic and thermal Enthalpies -2164.612033 Eh
Sum of electronic and thermal Free Energies -2164.701474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7117 0.0522 -0.1015 0.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8868 -200.6577 -183.7901 34.9979 4.5289 4.7442

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