GENERAL INFO

Title: 000008940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 I 1 N 1 O 2
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: -990.662216408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4648 0.6353 -2.7509 4.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3612 -152.6864 -148.3636 -14.6404 7.7742 -1.4310

JOB |

Energies

Energy Value Units
SCF Done: -990.661831892 Eh
Zero-point correction 0.373019 Eh
Thermal correction to Energy 0.394482 Eh
Thermal correction to Enthalpy 0.395426 Eh
Thermal correction to Gibbs Free Energy 0.319894 Eh
Sum of electronic and zero-point Energies -990.288813 Eh
Sum of electronic and thermal Energies -990.267350 Eh
Sum of electronic and thermal Enthalpies -990.266406 Eh
Sum of electronic and thermal Free Energies -990.341938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5711 0.9417 2.5197 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0606 -160.3045 -145.6733 16.6330 4.1962 -0.4129

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