GENERAL INFO

Title: 000042366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 I 3 N 3 O 5
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: -1115.23859290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2901 -1.8418 4.8246 5.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6139 -174.4919 -190.6140 12.5564 1.5871 23.3510

JOB |

Energies

Energy Value Units
SCF Done: -1115.23842655 Eh
Zero-point correction 0.267273 Eh
Thermal correction to Energy 0.296436 Eh
Thermal correction to Enthalpy 0.297380 Eh
Thermal correction to Gibbs Free Energy 0.198301 Eh
Sum of electronic and zero-point Energies -1114.971153 Eh
Sum of electronic and thermal Energies -1114.941991 Eh
Sum of electronic and thermal Enthalpies -1114.941047 Eh
Sum of electronic and thermal Free Energies -1115.040125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3890 -1.4796 4.9011 5.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1552 -168.0826 -193.2324 10.0798 0.6608 21.1125

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