GENERAL INFO

Title: 000026631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 1 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: -755.314619516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3265 1.8498 0.0420 1.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9397 -111.2637 -116.7722 23.9327 -0.2431 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -755.314580740 Eh
Zero-point correction 0.215433 Eh
Thermal correction to Energy 0.233317 Eh
Thermal correction to Enthalpy 0.234261 Eh
Thermal correction to Gibbs Free Energy 0.162914 Eh
Sum of electronic and zero-point Energies -755.099147 Eh
Sum of electronic and thermal Energies -755.081264 Eh
Sum of electronic and thermal Enthalpies -755.080320 Eh
Sum of electronic and thermal Free Energies -755.151666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.8805 0.0429 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7339 -104.0888 -116.7697 29.6736 0.1651 0.0424

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