GENERAL INFO

Title: 000064848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 I 3 N 3 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: -1236.08985747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1007 -1.0052 -7.1576 10.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1949 -218.4111 -216.0152 -13.6855 6.9491 -5.8886

JOB |

Energies

Energy Value Units
SCF Done: -1236.08994240 Eh
Zero-point correction 0.389875 Eh
Thermal correction to Energy 0.422518 Eh
Thermal correction to Enthalpy 0.423462 Eh
Thermal correction to Gibbs Free Energy 0.318140 Eh
Sum of electronic and zero-point Energies -1235.700067 Eh
Sum of electronic and thermal Energies -1235.667424 Eh
Sum of electronic and thermal Enthalpies -1235.666480 Eh
Sum of electronic and thermal Free Energies -1235.771802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8740 -5.0442 -5.4739 10.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4849 -208.6021 -221.9079 -10.3703 7.1542 2.6921

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