GENERAL INFO

Title: 000261433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18IN7O6
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: -1578.98033213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0464 -6.1684 2.3289 7.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5396 -201.1169 -195.3403 52.2193 29.8436 -31.0231

JOB |

Energies

Energy Value Units
SCF Done: -1578.98035677 Eh
Zero-point correction 0.368274 Eh
Thermal correction to Energy 0.399853 Eh
Thermal correction to Enthalpy 0.400797 Eh
Thermal correction to Gibbs Free Energy 0.296299 Eh
Sum of electronic and zero-point Energies -1578.612083 Eh
Sum of electronic and thermal Energies -1578.580504 Eh
Sum of electronic and thermal Enthalpies -1578.579560 Eh
Sum of electronic and thermal Free Energies -1578.684058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0320 -2.6094 -6.0645 7.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9701 -188.8629 -204.3282 -24.0314 54.0394 35.6482

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