GENERAL INFO

Title: 000147819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 I 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: -862.849698493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4083 -1.7476 -0.3992 3.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1919 -141.7386 -145.0456 -5.7457 -1.1046 0.1563

JOB |

Energies

Energy Value Units
SCF Done: -862.849509985 Eh
Zero-point correction 0.406679 Eh
Thermal correction to Energy 0.429057 Eh
Thermal correction to Enthalpy 0.430001 Eh
Thermal correction to Gibbs Free Energy 0.350184 Eh
Sum of electronic and zero-point Energies -862.442831 Eh
Sum of electronic and thermal Energies -862.420453 Eh
Sum of electronic and thermal Enthalpies -862.419509 Eh
Sum of electronic and thermal Free Energies -862.499326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4175 1.7805 0.0175 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9964 -141.5708 -144.9684 2.2238 -0.3331 -0.4069

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