GENERAL INFO

Title: 000044191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 F 3 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: -1520.81311528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4592 -1.4261 1.7841 4.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9986 -147.2189 -123.4895 -8.7614 -13.4280 1.5341

JOB |

Energies

Energy Value Units
SCF Done: -1520.81311619 Eh
Zero-point correction 0.233977 Eh
Thermal correction to Energy 0.253817 Eh
Thermal correction to Enthalpy 0.254761 Eh
Thermal correction to Gibbs Free Energy 0.183932 Eh
Sum of electronic and zero-point Energies -1520.579139 Eh
Sum of electronic and thermal Energies -1520.559300 Eh
Sum of electronic and thermal Enthalpies -1520.558355 Eh
Sum of electronic and thermal Free Energies -1520.629184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7254 0.5817 1.7215 4.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2538 -149.8977 -123.5405 0.1050 13.6818 2.8512

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