GENERAL INFO

Title: 000081044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -412.192145289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0942 2.7081 0.0000 4.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4426 -71.4099 -82.7294 -5.0308 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -412.192119903 Eh
Zero-point correction 0.122436 Eh
Thermal correction to Energy 0.130947 Eh
Thermal correction to Enthalpy 0.131891 Eh
Thermal correction to Gibbs Free Energy 0.086947 Eh
Sum of electronic and zero-point Energies -412.069684 Eh
Sum of electronic and thermal Energies -412.061173 Eh
Sum of electronic and thermal Enthalpies -412.060229 Eh
Sum of electronic and thermal Free Energies -412.105173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4495 2.2393 0.0000 4.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9101 -69.5776 -82.7289 0.6449 0.0000 0.0001

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