GENERAL INFO

Title: 000164039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -819.006071716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8535 0.0038 -0.0015 6.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8378 -122.3218 -133.4475 0.3420 -0.0032 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -819.006069726 Eh
Zero-point correction 0.307286 Eh
Thermal correction to Energy 0.324434 Eh
Thermal correction to Enthalpy 0.325378 Eh
Thermal correction to Gibbs Free Energy 0.260689 Eh
Sum of electronic and zero-point Energies -818.698784 Eh
Sum of electronic and thermal Energies -818.681636 Eh
Sum of electronic and thermal Enthalpies -818.680692 Eh
Sum of electronic and thermal Free Energies -818.745381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8534 -0.0373 -0.0002 6.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3544 -122.3197 -133.4475 -0.2953 -0.0006 -0.0002

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