GENERAL INFO

Title: 000061763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: I 1 N 3
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -175.382085982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1008 0.9926 0.0000 1.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4573 -37.2259 -37.3475 -4.1942 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -175.382108963 Eh
Zero-point correction 0.010521 Eh
Thermal correction to Energy 0.014784 Eh
Thermal correction to Enthalpy 0.015729 Eh
Thermal correction to Gibbs Free Energy -0.018529 Eh
Sum of electronic and zero-point Energies -175.371588 Eh
Sum of electronic and thermal Energies -175.367325 Eh
Sum of electronic and thermal Enthalpies -175.366380 Eh
Sum of electronic and thermal Free Energies -175.400638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7354 1.2871 0.0000 1.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8905 -37.3628 -37.3476 -2.4250 0.0000 0.0000

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