GENERAL INFO

Title: 000285875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12BrFSi
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: -1094.70171744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 -0.0171 0.9479 1.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8500 -123.2782 -146.7938 2.1548 -15.7219 1.5368

JOB |

Energies

Energy Value Units
SCF Done: -1094.70173421 Eh
Zero-point correction 0.240305 Eh
Thermal correction to Energy 0.258080 Eh
Thermal correction to Enthalpy 0.259025 Eh
Thermal correction to Gibbs Free Energy 0.190735 Eh
Sum of electronic and zero-point Energies -1094.461430 Eh
Sum of electronic and thermal Energies -1094.443654 Eh
Sum of electronic and thermal Enthalpies -1094.442710 Eh
Sum of electronic and thermal Free Energies -1094.511000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7234 0.0664 -1.1796 1.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6526 -123.2015 -137.4901 -2.9006 20.8306 0.8578

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