GENERAL INFO

Title: 000155538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 1 F 6 N 3 O 4
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: -2059.37277296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2997 0.8756 3.4072 4.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1410 -184.2482 -168.8909 -5.0960 -13.2682 -6.9449

JOB |

Energies

Energy Value Units
SCF Done: -2059.37283133 Eh
Zero-point correction 0.192888 Eh
Thermal correction to Energy 0.217604 Eh
Thermal correction to Enthalpy 0.218549 Eh
Thermal correction to Gibbs Free Energy 0.134738 Eh
Sum of electronic and zero-point Energies -2059.179943 Eh
Sum of electronic and thermal Energies -2059.155227 Eh
Sum of electronic and thermal Enthalpies -2059.154283 Eh
Sum of electronic and thermal Free Energies -2059.238093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 3.1023 2.0453 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1615 -179.9381 -168.7135 -15.0629 -6.8726 6.2492

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