GENERAL INFO

Title: 000255708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10BrFO4
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: -1028.53575461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6930 -4.2106 0.8537 5.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8809 -130.4230 -138.0037 7.1765 -0.8050 -0.9790

JOB |

Energies

Energy Value Units
SCF Done: -1028.53575164 Eh
Zero-point correction 0.219376 Eh
Thermal correction to Energy 0.238822 Eh
Thermal correction to Enthalpy 0.239766 Eh
Thermal correction to Gibbs Free Energy 0.165398 Eh
Sum of electronic and zero-point Energies -1028.316376 Eh
Sum of electronic and thermal Energies -1028.296930 Eh
Sum of electronic and thermal Enthalpies -1028.295986 Eh
Sum of electronic and thermal Free Energies -1028.370353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3387 -4.5771 0.0287 5.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0031 -135.6076 -138.1216 -4.6283 -0.1316 0.0298

Report data Creative Commons License
This HTML file Creative Commons License