GENERAL INFO

Title: 000050476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 3 N 1 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: -778.232460430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6320 -0.1867 2.7195 3.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0684 -149.5228 -158.6491 -3.4628 4.9451 8.9659

JOB |

Energies

Energy Value Units
SCF Done: -778.232368695 Eh
Zero-point correction 0.217175 Eh
Thermal correction to Energy 0.237784 Eh
Thermal correction to Enthalpy 0.238728 Eh
Thermal correction to Gibbs Free Energy 0.162015 Eh
Sum of electronic and zero-point Energies -778.015193 Eh
Sum of electronic and thermal Energies -777.994585 Eh
Sum of electronic and thermal Enthalpies -777.993640 Eh
Sum of electronic and thermal Free Energies -778.070354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4637 0.3065 -2.8618 3.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3363 -150.3849 -160.2297 2.3386 1.4617 -10.3954

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