GENERAL INFO

Title: 000109792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 I 1 N 6 O 4
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: -1413.65505614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9403 4.0237 -1.8742 12.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6962 -190.3164 -194.3190 -13.8605 5.3200 -3.3841

JOB |

Energies

Energy Value Units
SCF Done: -1413.65527816 Eh
Zero-point correction 0.389542 Eh
Thermal correction to Energy 0.420936 Eh
Thermal correction to Enthalpy 0.421880 Eh
Thermal correction to Gibbs Free Energy 0.323451 Eh
Sum of electronic and zero-point Energies -1413.265736 Eh
Sum of electronic and thermal Energies -1413.234342 Eh
Sum of electronic and thermal Enthalpies -1413.233398 Eh
Sum of electronic and thermal Free Energies -1413.331827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1835 -6.0936 -0.2349 12.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1643 -191.2103 -196.2749 -6.3492 2.6682 -0.1194

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