GENERAL INFO

Title: 000129179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 I 1 N 2 O 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: -1232.72361682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6159 -3.3951 0.1486 3.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9454 -157.7715 -131.8574 5.4907 6.8824 -0.8166

JOB |

Energies

Energy Value Units
SCF Done: -1232.72364008 Eh
Zero-point correction 0.212660 Eh
Thermal correction to Energy 0.229620 Eh
Thermal correction to Enthalpy 0.230565 Eh
Thermal correction to Gibbs Free Energy 0.165448 Eh
Sum of electronic and zero-point Energies -1232.510981 Eh
Sum of electronic and thermal Energies -1232.494020 Eh
Sum of electronic and thermal Enthalpies -1232.493075 Eh
Sum of electronic and thermal Free Energies -1232.558192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1130 1.3490 -0.6500 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9501 -120.5345 -131.7606 16.9868 -5.0467 -5.6068

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