GENERAL INFO

Title: 000100052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 I 1 N 2 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: -809.715041246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4953 1.6156 1.2752 4.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9146 -112.8864 -109.2803 4.4840 4.1266 -4.0382

JOB |

Energies

Energy Value Units
SCF Done: -809.715008761 Eh
Zero-point correction 0.228875 Eh
Thermal correction to Energy 0.245663 Eh
Thermal correction to Enthalpy 0.246607 Eh
Thermal correction to Gibbs Free Energy 0.181931 Eh
Sum of electronic and zero-point Energies -809.486133 Eh
Sum of electronic and thermal Energies -809.469346 Eh
Sum of electronic and thermal Enthalpies -809.468402 Eh
Sum of electronic and thermal Free Energies -809.533078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7044 -2.7142 1.3323 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4030 -117.3223 -109.0329 -7.5274 -5.1475 3.4499

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