GENERAL INFO

Title: 000184619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 F 1 N 2 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: -1821.96071299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7614 -2.4052 -0.5748 2.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5299 -137.6416 -131.7755 -3.4864 -1.7068 2.9985

JOB |

Energies

Energy Value Units
SCF Done: -1821.96075028 Eh
Zero-point correction 0.272120 Eh
Thermal correction to Energy 0.294909 Eh
Thermal correction to Enthalpy 0.295853 Eh
Thermal correction to Gibbs Free Energy 0.217620 Eh
Sum of electronic and zero-point Energies -1821.688630 Eh
Sum of electronic and thermal Energies -1821.665841 Eh
Sum of electronic and thermal Enthalpies -1821.664897 Eh
Sum of electronic and thermal Free Energies -1821.743130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0572 2.1088 1.4981 2.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1766 -129.9960 -138.2757 -0.3323 1.5613 -2.0787

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