GENERAL INFO

Title: 000135773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 10 I 5 N 1 O 6
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: -1405.90094362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5390 -2.0510 -7.0461 7.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3049 -257.2147 -284.9810 6.5543 11.7107 -3.5001

JOB |

Energies

Energy Value Units
SCF Done: -1405.90094701 Eh
Zero-point correction 0.268115 Eh
Thermal correction to Energy 0.300469 Eh
Thermal correction to Enthalpy 0.301413 Eh
Thermal correction to Gibbs Free Energy 0.193950 Eh
Sum of electronic and zero-point Energies -1405.632832 Eh
Sum of electronic and thermal Energies -1405.600478 Eh
Sum of electronic and thermal Enthalpies -1405.599534 Eh
Sum of electronic and thermal Free Energies -1405.706997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2618 1.7352 -6.9338 7.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2407 -255.5971 -294.2928 7.4951 -8.6799 2.0118

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