GENERAL INFO

Title: 000285530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12INO
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: -681.227259430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4576 -2.2620 0.0097 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8189 -112.1037 -119.7101 -4.4793 1.7199 1.9685

JOB |

Energies

Energy Value Units
SCF Done: -681.227229328 Eh
Zero-point correction 0.221310 Eh
Thermal correction to Energy 0.236952 Eh
Thermal correction to Enthalpy 0.237896 Eh
Thermal correction to Gibbs Free Energy 0.174321 Eh
Sum of electronic and zero-point Energies -681.005919 Eh
Sum of electronic and thermal Energies -680.990278 Eh
Sum of electronic and thermal Enthalpies -680.989334 Eh
Sum of electronic and thermal Free Energies -681.052908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0056 -2.4956 0.0486 2.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0429 -113.2727 -119.5890 10.0909 1.9659 -1.8839

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