GENERAL INFO

Title: 000235687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14INO3
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: -908.824895271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2520 -1.9929 -1.4476 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6993 -121.0445 -143.7548 -9.2888 1.4627 0.2303

JOB |

Energies

Energy Value Units
SCF Done: -908.824874637 Eh
Zero-point correction 0.265438 Eh
Thermal correction to Energy 0.283920 Eh
Thermal correction to Enthalpy 0.284864 Eh
Thermal correction to Gibbs Free Energy 0.212782 Eh
Sum of electronic and zero-point Energies -908.559436 Eh
Sum of electronic and thermal Energies -908.540955 Eh
Sum of electronic and thermal Enthalpies -908.540011 Eh
Sum of electronic and thermal Free Energies -908.612093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2813 -1.7941 -1.6831 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7969 -116.3156 -143.5162 -4.4161 3.4271 2.8699

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