GENERAL INFO

Title: 000195311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 I 1 N 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: -683.357681171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0956 -0.9683 -0.0807 3.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3659 -110.7707 -118.6841 -1.0944 -0.6640 6.0251

JOB |

Energies

Energy Value Units
SCF Done: -683.357635277 Eh
Zero-point correction 0.253573 Eh
Thermal correction to Energy 0.268049 Eh
Thermal correction to Enthalpy 0.268993 Eh
Thermal correction to Gibbs Free Energy 0.211104 Eh
Sum of electronic and zero-point Energies -683.104063 Eh
Sum of electronic and thermal Energies -683.089587 Eh
Sum of electronic and thermal Enthalpies -683.088642 Eh
Sum of electronic and thermal Free Energies -683.146532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2272 0.0930 -0.3122 3.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3367 -111.9769 -117.6671 2.4982 -1.1547 -6.6547

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