GENERAL INFO

Title: 000297540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Br3FSi
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: -1121.44326670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 -0.0014 1.2953 1.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5517 -173.4131 -172.5360 -0.1673 0.1352 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1121.44330523 Eh
Zero-point correction 0.240367 Eh
Thermal correction to Energy 0.261979 Eh
Thermal correction to Enthalpy 0.262923 Eh
Thermal correction to Gibbs Free Energy 0.181395 Eh
Sum of electronic and zero-point Energies -1121.202938 Eh
Sum of electronic and thermal Energies -1121.181326 Eh
Sum of electronic and thermal Enthalpies -1121.180382 Eh
Sum of electronic and thermal Free Energies -1121.261911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 -0.0024 -1.2955 1.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6618 -173.3037 -173.2566 -0.0332 0.1065 0.0795

Report data Creative Commons License
This HTML file Creative Commons License