GENERAL INFO

Title: 000207760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 I 3 N 3 O 5
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: -1349.53423925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3211 2.0397 -1.9474 5.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4096 -253.2300 -221.7824 -11.4066 17.7250 -8.9099

JOB |

Energies

Energy Value Units
SCF Done: -1349.53415212 Eh
Zero-point correction 0.413092 Eh
Thermal correction to Energy 0.448615 Eh
Thermal correction to Enthalpy 0.449559 Eh
Thermal correction to Gibbs Free Energy 0.338309 Eh
Sum of electronic and zero-point Energies -1349.121061 Eh
Sum of electronic and thermal Energies -1349.085537 Eh
Sum of electronic and thermal Enthalpies -1349.084593 Eh
Sum of electronic and thermal Free Energies -1349.195843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3247 -1.7693 2.1861 5.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3443 -254.6390 -219.4711 9.3578 -19.6596 -7.2720

Report data Creative Commons License
This HTML file Creative Commons License