GENERAL INFO

Title: 000272390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10INO
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: -641.966156653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2407 -0.3567 -0.2647 1.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8240 -104.7712 -110.4684 -10.6990 1.3527 -1.7751

JOB |

Energies

Energy Value Units
SCF Done: -641.966193479 Eh
Zero-point correction 0.194668 Eh
Thermal correction to Energy 0.208296 Eh
Thermal correction to Enthalpy 0.209240 Eh
Thermal correction to Gibbs Free Energy 0.153288 Eh
Sum of electronic and zero-point Energies -641.771525 Eh
Sum of electronic and thermal Energies -641.757898 Eh
Sum of electronic and thermal Enthalpies -641.756954 Eh
Sum of electronic and thermal Free Energies -641.812905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0862 0.6942 0.2750 1.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4381 -96.7582 -110.6722 12.5328 -0.7558 -1.6215

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