GENERAL INFO

Title: 000297507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H21FSi
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: -1543.40168805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0498 -0.1972 -2.4040 2.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4664 -169.0082 -188.8204 -0.0090 -0.5950 -1.6212

JOB |

Energies

Energy Value Units
SCF Done: -1543.40161749 Eh
Zero-point correction 0.410086 Eh
Thermal correction to Energy 0.435647 Eh
Thermal correction to Enthalpy 0.436591 Eh
Thermal correction to Gibbs Free Energy 0.352538 Eh
Sum of electronic and zero-point Energies -1542.991532 Eh
Sum of electronic and thermal Energies -1542.965971 Eh
Sum of electronic and thermal Enthalpies -1542.965027 Eh
Sum of electronic and thermal Free Energies -1543.049079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 0.0054 2.4125 2.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4618 -168.8666 -188.8626 -0.0773 -0.0519 -0.0708

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