GENERAL INFO

Title: 000194316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 10 Br 4 I 1 N 1 O 6
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: -1413.71002339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0201 -1.8787 -6.9522 7.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8459 -241.1574 -262.1556 6.7090 12.6818 -3.2358

JOB |

Energies

Energy Value Units
SCF Done: -1413.71004561 Eh
Zero-point correction 0.269653 Eh
Thermal correction to Energy 0.301379 Eh
Thermal correction to Enthalpy 0.302323 Eh
Thermal correction to Gibbs Free Energy 0.198508 Eh
Sum of electronic and zero-point Energies -1413.440393 Eh
Sum of electronic and thermal Energies -1413.408667 Eh
Sum of electronic and thermal Enthalpies -1413.407722 Eh
Sum of electronic and thermal Free Energies -1413.511538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8956 1.6014 -6.7065 7.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3457 -239.6983 -271.4351 6.4653 -6.1816 2.2648

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