GENERAL INFO

Title: 000135062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 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: -980.614216299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9321 0.6265 0.3065 1.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0155 -158.9436 -166.7702 -10.8432 -26.2866 -0.0630

JOB |

Energies

Energy Value Units
SCF Done: -980.614023327 Eh
Zero-point correction 0.491679 Eh
Thermal correction to Energy 0.519381 Eh
Thermal correction to Enthalpy 0.520325 Eh
Thermal correction to Gibbs Free Energy 0.425183 Eh
Sum of electronic and zero-point Energies -980.122344 Eh
Sum of electronic and thermal Energies -980.094643 Eh
Sum of electronic and thermal Enthalpies -980.093698 Eh
Sum of electronic and thermal Free Energies -980.188840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8789 -0.7496 -0.1349 1.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4953 -157.6213 -163.1063 -23.3753 13.9982 2.2201

Report data Creative Commons License
This HTML file Creative Commons License