GENERAL INFO

Title: 000042721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -897.541612057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9781 -1.7527 1.0002 4.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1454 -144.7760 -142.6590 0.1505 1.7192 0.5699

JOB |

Energies

Energy Value Units
SCF Done: -897.541381055 Eh
Zero-point correction 0.362115 Eh
Thermal correction to Energy 0.383556 Eh
Thermal correction to Enthalpy 0.384500 Eh
Thermal correction to Gibbs Free Energy 0.308458 Eh
Sum of electronic and zero-point Energies -897.179266 Eh
Sum of electronic and thermal Energies -897.157825 Eh
Sum of electronic and thermal Enthalpies -897.156881 Eh
Sum of electronic and thermal Free Energies -897.232923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7970 2.3133 0.3644 4.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9762 -144.6575 -143.3392 4.1112 -0.2563 -1.6783

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