GENERAL INFO

Title: 000209678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -415.768987717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9958 0.3687 0.9333 2.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6150 -78.7096 -83.3351 8.1713 -0.4862 4.4169

JOB |

Energies

Energy Value Units
SCF Done: -415.769057423 Eh
Zero-point correction 0.188033 Eh
Thermal correction to Energy 0.199755 Eh
Thermal correction to Enthalpy 0.200699 Eh
Thermal correction to Gibbs Free Energy 0.148123 Eh
Sum of electronic and zero-point Energies -415.581024 Eh
Sum of electronic and thermal Energies -415.569302 Eh
Sum of electronic and thermal Enthalpies -415.568358 Eh
Sum of electronic and thermal Free Energies -415.620934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0544 -0.2550 0.8397 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9640 -73.0342 -84.2104 5.5387 -3.6343 3.7430

Report data Creative Commons License
This HTML file Creative Commons License