GENERAL INFO

Title: 000297510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17FSi
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: -1236.53770228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3800 -0.2615 2.7190 2.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8879 -129.6424 -148.8873 -1.4775 1.4667 3.1611

JOB |

Energies

Energy Value Units
SCF Done: -1236.53773200 Eh
Zero-point correction 0.317464 Eh
Thermal correction to Energy 0.337890 Eh
Thermal correction to Enthalpy 0.338834 Eh
Thermal correction to Gibbs Free Energy 0.263958 Eh
Sum of electronic and zero-point Energies -1236.220268 Eh
Sum of electronic and thermal Energies -1236.199842 Eh
Sum of electronic and thermal Enthalpies -1236.198898 Eh
Sum of electronic and thermal Free Energies -1236.273774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1959 0.0692 -2.7503 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5518 -129.5111 -149.1871 0.8000 -0.0014 1.6587

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