GENERAL INFO

Title: 000069575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 2 F 3 O 1 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: -1818.69328893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1712 3.0756 1.7856 3.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0532 -98.4246 -97.9994 9.9373 -13.1695 -3.8751

JOB |

Energies

Energy Value Units
SCF Done: -1818.69322822 Eh
Zero-point correction 0.168722 Eh
Thermal correction to Energy 0.185848 Eh
Thermal correction to Enthalpy 0.186792 Eh
Thermal correction to Gibbs Free Energy 0.118884 Eh
Sum of electronic and zero-point Energies -1818.524506 Eh
Sum of electronic and thermal Energies -1818.507380 Eh
Sum of electronic and thermal Enthalpies -1818.506436 Eh
Sum of electronic and thermal Free Energies -1818.574344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1839 -3.5380 0.3525 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4352 -100.9543 -94.4384 6.5312 14.9681 2.3234

Report data Creative Commons License
This HTML file Creative Commons License