GENERAL INFO

Title: 000082192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 Cl 2 O 1 Si 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: -2499.21160228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2672 -0.1554 -4.7822 4.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9707 -182.3709 -190.5069 -8.0308 3.3388 -1.2507

JOB |

Energies

Energy Value Units
SCF Done: -2499.21162299 Eh
Zero-point correction 0.366795 Eh
Thermal correction to Energy 0.394113 Eh
Thermal correction to Enthalpy 0.395058 Eh
Thermal correction to Gibbs Free Energy 0.302721 Eh
Sum of electronic and zero-point Energies -2498.844828 Eh
Sum of electronic and thermal Energies -2498.817510 Eh
Sum of electronic and thermal Enthalpies -2498.816565 Eh
Sum of electronic and thermal Free Energies -2498.908902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2917 4.7094 0.8341 4.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1464 -189.3892 -185.6799 2.5035 -6.0471 -0.5874

Report data Creative Commons License
This HTML file Creative Commons License