GENERAL INFO

Title: 000043190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 I 1 O 1
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: -514.126444152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7309 -1.5830 0.0541 1.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9419 -97.2724 -87.5758 -6.7749 -1.8199 -4.6329

JOB |

Energies

Energy Value Units
SCF Done: -514.126425485 Eh
Zero-point correction 0.231502 Eh
Thermal correction to Energy 0.244885 Eh
Thermal correction to Enthalpy 0.245829 Eh
Thermal correction to Gibbs Free Energy 0.189295 Eh
Sum of electronic and zero-point Energies -513.894924 Eh
Sum of electronic and thermal Energies -513.881540 Eh
Sum of electronic and thermal Enthalpies -513.880596 Eh
Sum of electronic and thermal Free Energies -513.937131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8520 -1.3902 -0.6195 1.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0383 -100.0664 -85.7683 9.8882 1.5158 0.2308

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