GENERAL INFO

Title: 000212160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18I2N2O2
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: -940.170485948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3530 0.0314 3.0960 3.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4524 -164.3544 -165.6323 -4.0089 4.4841 -4.0448

JOB |

Energies

Energy Value Units
SCF Done: -940.170388751 Eh
Zero-point correction 0.313719 Eh
Thermal correction to Energy 0.337787 Eh
Thermal correction to Enthalpy 0.338731 Eh
Thermal correction to Gibbs Free Energy 0.253141 Eh
Sum of electronic and zero-point Energies -939.856670 Eh
Sum of electronic and thermal Energies -939.832602 Eh
Sum of electronic and thermal Enthalpies -939.831658 Eh
Sum of electronic and thermal Free Energies -939.917247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4643 -2.4717 2.2571 3.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7018 -161.7968 -163.6496 -5.1775 -3.9150 -0.5090

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