GENERAL INFO

Title: 000188694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 F 3 N 3 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: -2112.74154478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6808 0.5539 3.2392 3.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1290 -159.1090 -159.8768 -2.1106 3.8165 12.4200

JOB |

Energies

Energy Value Units
SCF Done: -2112.74140815 Eh
Zero-point correction 0.275640 Eh
Thermal correction to Energy 0.298824 Eh
Thermal correction to Enthalpy 0.299768 Eh
Thermal correction to Gibbs Free Energy 0.218371 Eh
Sum of electronic and zero-point Energies -2112.465768 Eh
Sum of electronic and thermal Energies -2112.442584 Eh
Sum of electronic and thermal Enthalpies -2112.441640 Eh
Sum of electronic and thermal Free Energies -2112.523037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7813 -0.7252 3.1826 3.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1129 -158.8329 -163.4683 -7.9795 -1.1638 -13.0620

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