GENERAL INFO

Title: 000122070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 F 1 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: -1576.45474804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7841 -3.1615 1.6335 3.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3169 -171.0852 -151.9712 3.3213 -4.6257 -10.5660

JOB |

Energies

Energy Value Units
SCF Done: -1576.45478483 Eh
Zero-point correction 0.368106 Eh
Thermal correction to Energy 0.392268 Eh
Thermal correction to Enthalpy 0.393212 Eh
Thermal correction to Gibbs Free Energy 0.312845 Eh
Sum of electronic and zero-point Energies -1576.086679 Eh
Sum of electronic and thermal Energies -1576.062517 Eh
Sum of electronic and thermal Enthalpies -1576.061573 Eh
Sum of electronic and thermal Free Energies -1576.141940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8607 -3.3851 1.9087 3.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2804 -176.7326 -149.0164 3.9728 -5.2740 -6.4654

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