GENERAL INFO

Title: 000200388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -605.243272126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4169 -0.9788 0.0104 3.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4303 -75.8086 -110.3858 1.6159 -0.4647 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -605.243135285 Eh
Zero-point correction 0.208991 Eh
Thermal correction to Energy 0.222113 Eh
Thermal correction to Enthalpy 0.223057 Eh
Thermal correction to Gibbs Free Energy 0.167512 Eh
Sum of electronic and zero-point Energies -605.034144 Eh
Sum of electronic and thermal Energies -605.021022 Eh
Sum of electronic and thermal Enthalpies -605.020078 Eh
Sum of electronic and thermal Free Energies -605.075623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0406 1.2979 -0.0006 11.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5282 -75.6086 -110.3911 1.5964 -0.0087 -0.0026

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