GENERAL INFO

Title: 000159228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 2 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: -1661.41179238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7609 0.4597 3.4282 3.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4521 -140.1733 -146.9215 -11.2008 -0.7267 0.4210

JOB |

Energies

Energy Value Units
SCF Done: -1661.41185240 Eh
Zero-point correction 0.259620 Eh
Thermal correction to Energy 0.280982 Eh
Thermal correction to Enthalpy 0.281926 Eh
Thermal correction to Gibbs Free Energy 0.203324 Eh
Sum of electronic and zero-point Energies -1661.152232 Eh
Sum of electronic and thermal Energies -1661.130870 Eh
Sum of electronic and thermal Enthalpies -1661.129926 Eh
Sum of electronic and thermal Free Energies -1661.208528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3430 2.3133 2.8130 3.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6561 -135.1569 -143.6797 -6.0893 4.8274 -1.1267

Report data Creative Commons License
This HTML file Creative Commons License