GENERAL INFO

Title: 000069356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -143.379955148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1444 -2.4045 -0.0002 3.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4679 -35.4785 -37.5783 -2.3476 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -143.379985990 Eh
Zero-point correction 0.035126 Eh
Thermal correction to Energy 0.039608 Eh
Thermal correction to Enthalpy 0.040552 Eh
Thermal correction to Gibbs Free Energy 0.005753 Eh
Sum of electronic and zero-point Energies -143.344860 Eh
Sum of electronic and thermal Energies -143.340378 Eh
Sum of electronic and thermal Enthalpies -143.339434 Eh
Sum of electronic and thermal Free Energies -143.374233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7233 2.7222 0.0002 3.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3539 -36.1276 -37.5779 7.2445 0.0002 0.0002

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