GENERAL INFO

Title: 000043194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -702.486976533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4319 -0.3681 0.1315 2.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7159 -112.6057 -107.6721 7.4133 -7.0238 -2.0044

JOB |

Energies

Energy Value Units
SCF Done: -702.486950450 Eh
Zero-point correction 0.244309 Eh
Thermal correction to Energy 0.261846 Eh
Thermal correction to Enthalpy 0.262790 Eh
Thermal correction to Gibbs Free Energy 0.192677 Eh
Sum of electronic and zero-point Energies -702.242642 Eh
Sum of electronic and thermal Energies -702.225104 Eh
Sum of electronic and thermal Enthalpies -702.224160 Eh
Sum of electronic and thermal Free Energies -702.294273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4581 0.1308 -0.0890 2.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7800 -107.2721 -110.8201 9.5083 1.9859 3.2992

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