GENERAL INFO

Title: 000064600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -835.585562910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3749 -1.6311 -0.9693 3.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1770 -126.6279 -144.4034 3.9488 -0.5735 4.1377

JOB |

Energies

Energy Value Units
SCF Done: -835.585624179 Eh
Zero-point correction 0.361206 Eh
Thermal correction to Energy 0.378838 Eh
Thermal correction to Enthalpy 0.379782 Eh
Thermal correction to Gibbs Free Energy 0.315374 Eh
Sum of electronic and zero-point Energies -835.224418 Eh
Sum of electronic and thermal Energies -835.206786 Eh
Sum of electronic and thermal Enthalpies -835.205842 Eh
Sum of electronic and thermal Free Energies -835.270250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9830 -2.1568 0.8088 3.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4025 -126.5261 -145.2010 -2.8582 -0.3796 -1.4187

Report data Creative Commons License
This HTML file Creative Commons License