GENERAL INFO

Title: 000285305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17IN2
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: -930.093002841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1466 1.0022 1.9627 2.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6844 -156.8626 -147.4815 -4.6727 5.4747 9.9561

JOB |

Energies

Energy Value Units
SCF Done: -930.092913066 Eh
Zero-point correction 0.319151 Eh
Thermal correction to Energy 0.339351 Eh
Thermal correction to Enthalpy 0.340295 Eh
Thermal correction to Gibbs Free Energy 0.265558 Eh
Sum of electronic and zero-point Energies -929.773762 Eh
Sum of electronic and thermal Energies -929.753562 Eh
Sum of electronic and thermal Enthalpies -929.752618 Eh
Sum of electronic and thermal Free Energies -929.827355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5533 -1.3608 2.0030 2.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1788 -151.1291 -144.5322 -8.1878 -5.9048 -3.6600

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