GENERAL INFO

Title: 000125131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Br 1 I 4 N 1 O 5
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: -1143.60252685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6867 -0.2881 1.9570 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0107 -237.5478 -234.4433 -3.3875 -5.4780 0.4631

JOB |

Energies

Energy Value Units
SCF Done: -1143.60251171 Eh
Zero-point correction 0.256152 Eh
Thermal correction to Energy 0.286154 Eh
Thermal correction to Enthalpy 0.287098 Eh
Thermal correction to Gibbs Free Energy 0.183645 Eh
Sum of electronic and zero-point Energies -1143.346360 Eh
Sum of electronic and thermal Energies -1143.316358 Eh
Sum of electronic and thermal Enthalpies -1143.315413 Eh
Sum of electronic and thermal Free Energies -1143.418866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8568 0.0457 1.6201 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3612 -237.4800 -235.6333 -1.5565 1.6366 -0.0486

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