GENERAL INFO

Title: 000181048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -822.374436820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2440 -2.9280 0.9024 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9861 -142.9465 -129.1087 -5.8152 3.9014 -2.0007

JOB |

Energies

Energy Value Units
SCF Done: -822.374312654 Eh
Zero-point correction 0.363011 Eh
Thermal correction to Energy 0.382474 Eh
Thermal correction to Enthalpy 0.383419 Eh
Thermal correction to Gibbs Free Energy 0.308941 Eh
Sum of electronic and zero-point Energies -822.011302 Eh
Sum of electronic and thermal Energies -821.991838 Eh
Sum of electronic and thermal Enthalpies -821.990894 Eh
Sum of electronic and thermal Free Energies -822.065372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8821 -2.6018 1.8422 3.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1611 -137.6092 -128.6242 -6.3200 5.7636 0.1800

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