GENERAL INFO

Title: 000285877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17FSi
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: -1198.50133842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6214 1.7278 2.0837 2.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8461 -125.9332 -142.5038 7.2148 3.6502 -5.0703

JOB |

Energies

Energy Value Units
SCF Done: -1198.50129658 Eh
Zero-point correction 0.311163 Eh
Thermal correction to Energy 0.330831 Eh
Thermal correction to Enthalpy 0.331775 Eh
Thermal correction to Gibbs Free Energy 0.262015 Eh
Sum of electronic and zero-point Energies -1198.190133 Eh
Sum of electronic and thermal Energies -1198.170466 Eh
Sum of electronic and thermal Enthalpies -1198.169522 Eh
Sum of electronic and thermal Free Energies -1198.239282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5236 -2.0665 -1.7796 2.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0651 -141.8268 -126.8643 3.1993 7.3643 -5.2170

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