GENERAL INFO

Title: 000143898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 F 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: -1159.55327716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5094 -2.5831 -0.1094 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5194 -75.7127 -80.5296 7.5506 0.3169 0.0426

JOB |

Energies

Energy Value Units
SCF Done: -1159.55328366 Eh
Zero-point correction 0.155741 Eh
Thermal correction to Energy 0.168660 Eh
Thermal correction to Enthalpy 0.169604 Eh
Thermal correction to Gibbs Free Energy 0.114419 Eh
Sum of electronic and zero-point Energies -1159.397543 Eh
Sum of electronic and thermal Energies -1159.384624 Eh
Sum of electronic and thermal Enthalpies -1159.383680 Eh
Sum of electronic and thermal Free Energies -1159.438865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5366 -2.5687 0.0589 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0566 -75.9115 -80.5303 -7.8977 0.1817 0.0657

Report data Creative Commons License
This HTML file Creative Commons License