GENERAL INFO

Title: 000238630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12F10Si
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: -2093.35097137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2222 0.0223 4.6742 4.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8802 -188.0137 -203.1474 -0.4259 0.2592 1.9902

JOB |

Energies

Energy Value Units
SCF Done: -2093.35092429 Eh
Zero-point correction 0.280306 Eh
Thermal correction to Energy 0.308187 Eh
Thermal correction to Enthalpy 0.309131 Eh
Thermal correction to Gibbs Free Energy 0.215765 Eh
Sum of electronic and zero-point Energies -2093.070618 Eh
Sum of electronic and thermal Energies -2093.042737 Eh
Sum of electronic and thermal Enthalpies -2093.041793 Eh
Sum of electronic and thermal Free Energies -2093.135160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2207 -0.1952 4.6702 4.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0078 -187.8900 -203.6609 0.2954 -1.5550 -1.3256

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