GENERAL INFO

Title: 000064844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 I 3 N 2 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: -985.771137354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0688 -4.5006 -0.9010 4.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4598 -177.2222 -184.3570 16.5237 -8.7029 7.6120

JOB |

Energies

Energy Value Units
SCF Done: -985.771066442 Eh
Zero-point correction 0.258387 Eh
Thermal correction to Energy 0.283246 Eh
Thermal correction to Enthalpy 0.284190 Eh
Thermal correction to Gibbs Free Energy 0.194183 Eh
Sum of electronic and zero-point Energies -985.512680 Eh
Sum of electronic and thermal Energies -985.487820 Eh
Sum of electronic and thermal Enthalpies -985.486876 Eh
Sum of electronic and thermal Free Energies -985.576884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4473 -3.6821 2.7027 4.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6357 -173.7084 -192.4822 -1.1723 -10.4768 -3.3861

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