GENERAL INFO

Title: 000179917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 3 Br 3 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: -2097.67240821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1174 0.5811 2.6135 2.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9664 -225.8502 -202.4388 -2.3834 -10.0820 -0.4277

JOB |

Energies

Energy Value Units
SCF Done: -2097.67237538 Eh
Zero-point correction 0.161267 Eh
Thermal correction to Energy 0.190806 Eh
Thermal correction to Enthalpy 0.191750 Eh
Thermal correction to Gibbs Free Energy 0.095233 Eh
Sum of electronic and zero-point Energies -2097.511109 Eh
Sum of electronic and thermal Energies -2097.481570 Eh
Sum of electronic and thermal Enthalpies -2097.480626 Eh
Sum of electronic and thermal Free Energies -2097.577143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2677 -1.8058 1.9620 2.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8065 -212.5571 -218.0249 8.4038 -7.1564 -9.6232

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