GENERAL INFO

Title: 000297550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18HF15Si
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: -2471.18163814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0472 -0.0709 -1.1128 1.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4011 -208.3427 -203.7421 -0.0361 0.1317 0.2535

JOB |

Energies

Energy Value Units
SCF Done: -2471.18152928 Eh
Zero-point correction 0.151787 Eh
Thermal correction to Energy 0.182073 Eh
Thermal correction to Enthalpy 0.183017 Eh
Thermal correction to Gibbs Free Energy 0.086021 Eh
Sum of electronic and zero-point Energies -2471.029742 Eh
Sum of electronic and thermal Energies -2470.999456 Eh
Sum of electronic and thermal Enthalpies -2470.998512 Eh
Sum of electronic and thermal Free Energies -2471.095508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 -0.0088 1.1162 1.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4302 -208.3327 -203.7846 0.0108 -0.0274 -0.0252

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