GENERAL INFO

Title: 000284907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H9BrCl2INO
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: -1726.90414966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2407 3.0893 0.7903 3.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0259 -161.2784 -174.0652 -11.5196 4.9758 2.1884

JOB |

Energies

Energy Value Units
SCF Done: -1726.90404967 Eh
Zero-point correction 0.209396 Eh
Thermal correction to Energy 0.230294 Eh
Thermal correction to Enthalpy 0.231239 Eh
Thermal correction to Gibbs Free Energy 0.153475 Eh
Sum of electronic and zero-point Energies -1726.694653 Eh
Sum of electronic and thermal Energies -1726.673755 Eh
Sum of electronic and thermal Enthalpies -1726.672811 Eh
Sum of electronic and thermal Free Energies -1726.750575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 -2.9836 1.5863 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7471 -158.9378 -171.2072 -4.7785 -3.8893 -5.1647

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