GENERAL INFO

Title: 000267047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18I2N4O2
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: -1125.64541315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 2.1403 1.5881 2.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1843 -200.8188 -176.6767 8.3108 4.8498 -3.1880

JOB |

Energies

Energy Value Units
SCF Done: -1125.64536604 Eh
Zero-point correction 0.335032 Eh
Thermal correction to Energy 0.361729 Eh
Thermal correction to Enthalpy 0.362673 Eh
Thermal correction to Gibbs Free Energy 0.269807 Eh
Sum of electronic and zero-point Energies -1125.310334 Eh
Sum of electronic and thermal Energies -1125.283637 Eh
Sum of electronic and thermal Enthalpies -1125.282693 Eh
Sum of electronic and thermal Free Energies -1125.375559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2686 -2.5701 -0.8282 2.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8771 -193.0272 -177.2431 -16.3933 -1.9393 5.0213

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