GENERAL INFO

Title: 000175611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 3 F 2 N 2 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: -2455.77843610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4352 0.1854 2.5297 5.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3063 -154.6674 -164.1924 0.0236 1.6824 4.9391

JOB |

Energies

Energy Value Units
SCF Done: -2455.77845235 Eh
Zero-point correction 0.263453 Eh
Thermal correction to Energy 0.287676 Eh
Thermal correction to Enthalpy 0.288620 Eh
Thermal correction to Gibbs Free Energy 0.203490 Eh
Sum of electronic and zero-point Energies -2455.514999 Eh
Sum of electronic and thermal Energies -2455.490777 Eh
Sum of electronic and thermal Enthalpies -2455.489832 Eh
Sum of electronic and thermal Free Energies -2455.574963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4113 -0.6995 2.4895 5.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2538 -152.7145 -167.0972 -0.3064 -1.6377 -1.2532

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