GENERAL INFO

Title: 000020160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 F 1 N 3 O 1
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: -1534.52771832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7235 -0.5519 0.2804 0.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7003 -152.3411 -165.8783 -9.3631 -11.7824 -6.6999

JOB |

Energies

Energy Value Units
SCF Done: -1534.52767484 Eh
Zero-point correction 0.366397 Eh
Thermal correction to Energy 0.389834 Eh
Thermal correction to Enthalpy 0.390778 Eh
Thermal correction to Gibbs Free Energy 0.311938 Eh
Sum of electronic and zero-point Energies -1534.161278 Eh
Sum of electronic and thermal Energies -1534.137841 Eh
Sum of electronic and thermal Enthalpies -1534.136897 Eh
Sum of electronic and thermal Free Energies -1534.215737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5869 -0.6934 -0.2846 0.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4103 -147.1282 -163.2816 13.7803 -14.0406 3.7460

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