GENERAL INFO

Title: 000126567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 I 1 N 1 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: -1564.16443044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3742 -1.4503 -0.8633 2.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8237 -127.5153 -135.2695 0.8211 -0.0437 0.8874

JOB |

Energies

Energy Value Units
SCF Done: -1564.16459350 Eh
Zero-point correction 0.236344 Eh
Thermal correction to Energy 0.256447 Eh
Thermal correction to Enthalpy 0.257391 Eh
Thermal correction to Gibbs Free Energy 0.183167 Eh
Sum of electronic and zero-point Energies -1563.928250 Eh
Sum of electronic and thermal Energies -1563.908147 Eh
Sum of electronic and thermal Enthalpies -1563.907202 Eh
Sum of electronic and thermal Free Energies -1563.981426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1765 -1.6276 0.8369 2.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6400 -128.8195 -135.1869 -0.9703 0.5908 -0.6989

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