GENERAL INFO

Title: 000178192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 Cl 1 F 9 I 1 N 2 O 1 S 1
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: -2487.49528179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2880 0.7091 -1.2865 1.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2093 -197.0691 -205.3882 -0.0552 13.7573 5.8291

JOB |

Energies

Energy Value Units
SCF Done: -2487.49514922 Eh
Zero-point correction 0.176224 Eh
Thermal correction to Energy 0.204074 Eh
Thermal correction to Enthalpy 0.205018 Eh
Thermal correction to Gibbs Free Energy 0.108888 Eh
Sum of electronic and zero-point Energies -2487.318925 Eh
Sum of electronic and thermal Energies -2487.291075 Eh
Sum of electronic and thermal Enthalpies -2487.290131 Eh
Sum of electronic and thermal Free Energies -2487.386261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4031 1.3574 -0.0804 1.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0939 -205.2362 -193.8984 -9.1331 6.9623 0.6903

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