GENERAL INFO

Title: 000122190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 I 1 N 1 O 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: -915.734516624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5404 -0.3962 1.6604 4.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8092 -137.9495 -142.7699 -4.0342 1.1174 1.5203

JOB |

Energies

Energy Value Units
SCF Done: -915.734370250 Eh
Zero-point correction 0.382900 Eh
Thermal correction to Energy 0.405065 Eh
Thermal correction to Enthalpy 0.406009 Eh
Thermal correction to Gibbs Free Energy 0.328570 Eh
Sum of electronic and zero-point Energies -915.351470 Eh
Sum of electronic and thermal Energies -915.329306 Eh
Sum of electronic and thermal Enthalpies -915.328361 Eh
Sum of electronic and thermal Free Energies -915.405800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5771 -0.6407 1.4734 4.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5865 -136.7264 -142.8976 -1.8636 0.7830 -0.9365

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