GENERAL INFO

Title: 000171576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -592.885732267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1941 -0.7221 -0.2060 3.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8380 -107.7110 -100.4213 11.5820 1.0967 -1.2594

JOB |

Energies

Energy Value Units
SCF Done: -592.885667807 Eh
Zero-point correction 0.301096 Eh
Thermal correction to Energy 0.318847 Eh
Thermal correction to Enthalpy 0.319791 Eh
Thermal correction to Gibbs Free Energy 0.249928 Eh
Sum of electronic and zero-point Energies -592.584572 Eh
Sum of electronic and thermal Energies -592.566821 Eh
Sum of electronic and thermal Enthalpies -592.565876 Eh
Sum of electronic and thermal Free Energies -592.635740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1676 -0.8433 0.1420 3.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1024 -107.3370 -100.2308 -12.8657 0.2587 0.4221

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