GENERAL INFO

Title: 000126028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 I 1 N 1
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: -455.021630724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6330 1.0069 0.3372 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8299 -82.1689 -91.6101 4.2893 2.5682 -1.9388

JOB |

Energies

Energy Value Units
SCF Done: -455.021616700 Eh
Zero-point correction 0.215133 Eh
Thermal correction to Energy 0.228167 Eh
Thermal correction to Enthalpy 0.229111 Eh
Thermal correction to Gibbs Free Energy 0.174077 Eh
Sum of electronic and zero-point Energies -454.806484 Eh
Sum of electronic and thermal Energies -454.793450 Eh
Sum of electronic and thermal Enthalpies -454.792505 Eh
Sum of electronic and thermal Free Energies -454.847540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6168 -0.9625 0.5329 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1045 -82.2411 -91.4499 5.9412 -3.1592 1.6662

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