GENERAL INFO

Title: 000043200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 I 1 O 3
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: -859.487374037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6471 0.2921 -0.1877 1.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7750 -143.7151 -127.7235 3.7978 -2.9962 4.1153

JOB |

Energies

Energy Value Units
SCF Done: -859.487323284 Eh
Zero-point correction 0.356258 Eh
Thermal correction to Energy 0.378322 Eh
Thermal correction to Enthalpy 0.379266 Eh
Thermal correction to Gibbs Free Energy 0.297414 Eh
Sum of electronic and zero-point Energies -859.131066 Eh
Sum of electronic and thermal Energies -859.109002 Eh
Sum of electronic and thermal Enthalpies -859.108057 Eh
Sum of electronic and thermal Free Energies -859.189909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6771 0.1441 0.0504 1.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7307 -142.9218 -127.1323 -5.1533 -0.8818 2.9091

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