GENERAL INFO

Title: 000032293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 3 N 1 O 4
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: -853.366164175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4693 0.3599 0.4619 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9760 -148.0629 -172.2597 -0.7281 -15.7580 -3.0411

JOB |

Energies

Energy Value Units
SCF Done: -853.366278071 Eh
Zero-point correction 0.219814 Eh
Thermal correction to Energy 0.242829 Eh
Thermal correction to Enthalpy 0.243773 Eh
Thermal correction to Gibbs Free Energy 0.161368 Eh
Sum of electronic and zero-point Energies -853.146464 Eh
Sum of electronic and thermal Energies -853.123449 Eh
Sum of electronic and thermal Enthalpies -853.122505 Eh
Sum of electronic and thermal Free Energies -853.204910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3481 -0.8615 0.4026 2.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1500 -146.6947 -171.1080 2.9424 14.8412 5.4475

Report data Creative Commons License
This HTML file Creative Commons License