GENERAL INFO

Title: 000030792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -855.543275338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 1.2389 2.4577 2.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0347 -157.8801 -178.3519 0.4275 13.5266 2.7872

JOB |

Energies

Energy Value Units
SCF Done: -855.543241531 Eh
Zero-point correction 0.252575 Eh
Thermal correction to Energy 0.275164 Eh
Thermal correction to Enthalpy 0.276109 Eh
Thermal correction to Gibbs Free Energy 0.195375 Eh
Sum of electronic and zero-point Energies -855.290666 Eh
Sum of electronic and thermal Energies -855.268077 Eh
Sum of electronic and thermal Enthalpies -855.267133 Eh
Sum of electronic and thermal Free Energies -855.347867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2437 1.3541 -2.3878 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3114 -156.3993 -179.4575 -0.7991 12.9741 -2.2972

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