GENERAL INFO

Title: 000280952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12F6Si
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: -1503.92985253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5466 4.1180 -1.1014 4.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2075 -137.6537 -132.5961 -13.7980 -5.3681 2.9467

JOB |

Energies

Energy Value Units
SCF Done: -1503.92979601 Eh
Zero-point correction 0.235213 Eh
Thermal correction to Energy 0.256587 Eh
Thermal correction to Enthalpy 0.257532 Eh
Thermal correction to Gibbs Free Energy 0.179777 Eh
Sum of electronic and zero-point Energies -1503.694583 Eh
Sum of electronic and thermal Energies -1503.673209 Eh
Sum of electronic and thermal Enthalpies -1503.672264 Eh
Sum of electronic and thermal Free Energies -1503.750019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4945 3.4114 -2.6071 4.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6257 -132.1924 -137.3564 -11.6560 4.4900 5.5209

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