GENERAL INFO

Title: 000211231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15I3N2O4
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: -1100.14957374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2316 0.7728 2.1131 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8094 -187.0840 -193.5932 2.9438 27.7648 -3.5973

JOB |

Energies

Energy Value Units
SCF Done: -1100.14957295 Eh
Zero-point correction 0.289558 Eh
Thermal correction to Energy 0.316937 Eh
Thermal correction to Enthalpy 0.317882 Eh
Thermal correction to Gibbs Free Energy 0.223506 Eh
Sum of electronic and zero-point Energies -1099.860015 Eh
Sum of electronic and thermal Energies -1099.832636 Eh
Sum of electronic and thermal Enthalpies -1099.831691 Eh
Sum of electronic and thermal Free Energies -1099.926067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 -0.9760 2.0394 2.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8584 -187.1599 -196.0638 -15.4007 13.8453 4.8695

Report data Creative Commons License
This HTML file Creative Commons License