GENERAL INFO

Title: 000297516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18BrFSi
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: -869.945920048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8984 -0.0356 2.3142 2.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1948 -107.8737 -106.9052 0.5624 5.7867 1.5509

JOB |

Energies

Energy Value Units
SCF Done: -869.945935527 Eh
Zero-point correction 0.267083 Eh
Thermal correction to Energy 0.285766 Eh
Thermal correction to Enthalpy 0.286710 Eh
Thermal correction to Gibbs Free Energy 0.217893 Eh
Sum of electronic and zero-point Energies -869.678852 Eh
Sum of electronic and thermal Energies -869.660169 Eh
Sum of electronic and thermal Enthalpies -869.659225 Eh
Sum of electronic and thermal Free Energies -869.728043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8677 0.3756 -2.3104 2.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4999 -108.3554 -106.3336 0.8008 -7.3863 1.4073

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