GENERAL INFO

Title: 000064846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 I 3 N 2 O 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: -1064.27760701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7154 -4.0913 0.3707 4.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8532 -198.9541 -185.6600 9.5171 11.3299 7.5624

JOB |

Energies

Energy Value Units
SCF Done: -1064.27763855 Eh
Zero-point correction 0.314695 Eh
Thermal correction to Energy 0.341654 Eh
Thermal correction to Enthalpy 0.342598 Eh
Thermal correction to Gibbs Free Energy 0.251410 Eh
Sum of electronic and zero-point Energies -1063.962943 Eh
Sum of electronic and thermal Energies -1063.935985 Eh
Sum of electronic and thermal Enthalpies -1063.935041 Eh
Sum of electronic and thermal Free Energies -1064.026229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2881 0.7546 -4.2951 4.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3467 -182.3986 -202.0380 -15.3603 8.1674 -1.1154

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