GENERAL INFO

Title: 000143899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77588
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: -1159.55333548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3830 0.8115 -0.0289 0.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8841 -76.6733 -80.4515 13.3388 -0.3905 -0.0471

JOB |

Energies

Energy Value Units
SCF Done: -1159.55329019 Eh
Zero-point correction 0.155822 Eh
Thermal correction to Energy 0.168708 Eh
Thermal correction to Enthalpy 0.169652 Eh
Thermal correction to Gibbs Free Energy 0.114811 Eh
Sum of electronic and zero-point Energies -1159.397468 Eh
Sum of electronic and thermal Energies -1159.384583 Eh
Sum of electronic and thermal Enthalpies -1159.383638 Eh
Sum of electronic and thermal Free Energies -1159.438479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 -0.8510 0.0089 0.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8754 -74.0192 -80.4515 -12.2372 0.0305 0.0129

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