GENERAL INFO

Title: 000112903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 3 N 1 O 2 Si 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: -2298.98018878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4489 0.0083 0.9171 5.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0478 -145.8868 -134.3230 -0.0787 -15.4701 -0.1298

JOB |

Energies

Energy Value Units
SCF Done: -2298.98017318 Eh
Zero-point correction 0.192524 Eh
Thermal correction to Energy 0.210154 Eh
Thermal correction to Enthalpy 0.211099 Eh
Thermal correction to Gibbs Free Energy 0.142704 Eh
Sum of electronic and zero-point Energies -2298.787649 Eh
Sum of electronic and thermal Energies -2298.770019 Eh
Sum of electronic and thermal Enthalpies -2298.769075 Eh
Sum of electronic and thermal Free Energies -2298.837469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4771 -0.0047 -0.7286 5.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4736 -145.8849 -133.0889 0.3554 13.9351 0.1503

Report data Creative Commons License
This HTML file Creative Commons License