GENERAL INFO

Title: 000194811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 I 1 N 2
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: -819.543495748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8741 4.3786 -1.6861 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8810 -147.1953 -141.8607 -0.9452 0.5587 -2.5993

JOB |

Energies

Energy Value Units
SCF Done: -819.543640409 Eh
Zero-point correction 0.372608 Eh
Thermal correction to Energy 0.391940 Eh
Thermal correction to Enthalpy 0.392884 Eh
Thermal correction to Gibbs Free Energy 0.322940 Eh
Sum of electronic and zero-point Energies -819.171032 Eh
Sum of electronic and thermal Energies -819.151700 Eh
Sum of electronic and thermal Enthalpies -819.150756 Eh
Sum of electronic and thermal Free Energies -819.220701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0740 2.0607 1.3895 4.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8783 -131.6184 -142.0152 8.0242 -3.2435 3.0986

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