GENERAL INFO

Title: 000115344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 I 1 N 8 O 3
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: -1485.99679625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6298 0.8115 0.4951 6.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8595 -207.4256 -201.6206 -6.7603 3.5263 -1.0623

JOB |

Energies

Energy Value Units
SCF Done: -1485.99674776 Eh
Zero-point correction 0.404826 Eh
Thermal correction to Energy 0.436060 Eh
Thermal correction to Enthalpy 0.437004 Eh
Thermal correction to Gibbs Free Energy 0.337424 Eh
Sum of electronic and zero-point Energies -1485.591922 Eh
Sum of electronic and thermal Energies -1485.560688 Eh
Sum of electronic and thermal Enthalpies -1485.559743 Eh
Sum of electronic and thermal Free Energies -1485.659324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6874 0.3523 0.0846 6.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9875 -208.2294 -201.0827 -7.5740 3.5291 0.6371

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