GENERAL INFO

Title: 000262520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2INO
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: -1408.50391690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6840 2.0114 0.9986 3.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2542 -113.0444 -111.2465 5.7665 -1.8797 0.1674

JOB |

Energies

Energy Value Units
SCF Done: -1408.50392099 Eh
Zero-point correction 0.151832 Eh
Thermal correction to Energy 0.166111 Eh
Thermal correction to Enthalpy 0.167056 Eh
Thermal correction to Gibbs Free Energy 0.105176 Eh
Sum of electronic and zero-point Energies -1408.352089 Eh
Sum of electronic and thermal Energies -1408.337810 Eh
Sum of electronic and thermal Enthalpies -1408.336865 Eh
Sum of electronic and thermal Free Energies -1408.398745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0316 -1.3678 1.0885 3.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6505 -111.8204 -111.3072 7.6888 0.3957 0.6508

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