GENERAL INFO

Title: 000133837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 I 1 N 8 O 2
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: -1489.31587063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0316 3.5083 1.1815 4.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3757 -231.9595 -198.2717 -6.7897 25.6511 -10.6992

JOB |

Energies

Energy Value Units
SCF Done: -1489.31578137 Eh
Zero-point correction 0.453770 Eh
Thermal correction to Energy 0.487741 Eh
Thermal correction to Enthalpy 0.488685 Eh
Thermal correction to Gibbs Free Energy 0.384276 Eh
Sum of electronic and zero-point Energies -1488.862012 Eh
Sum of electronic and thermal Energies -1488.828041 Eh
Sum of electronic and thermal Enthalpies -1488.827096 Eh
Sum of electronic and thermal Free Energies -1488.931505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7751 3.7002 0.9881 4.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7899 -228.8668 -195.8022 -6.2456 24.2271 -9.6620

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