GENERAL INFO

Title: 000052713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 F 3 N 1 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: -1698.64220708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1615 1.1642 -0.0956 4.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2539 -153.0858 -160.2354 -19.6870 5.8953 21.4763

JOB |

Energies

Energy Value Units
SCF Done: -1698.64217684 Eh
Zero-point correction 0.341013 Eh
Thermal correction to Energy 0.366329 Eh
Thermal correction to Enthalpy 0.367273 Eh
Thermal correction to Gibbs Free Energy 0.280423 Eh
Sum of electronic and zero-point Energies -1698.301164 Eh
Sum of electronic and thermal Energies -1698.275848 Eh
Sum of electronic and thermal Enthalpies -1698.274904 Eh
Sum of electronic and thermal Free Energies -1698.361754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6354 1.9894 1.2242 4.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2369 -150.9080 -150.3675 25.6997 4.2970 -12.8027

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