GENERAL INFO

Title: 000255402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14BrFN2O6
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: -1062.29130807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0780 1.5796 -2.7498 4.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0787 -120.4885 -132.2486 -4.2314 -2.3731 -4.2334

JOB |

Energies

Energy Value Units
SCF Done: -1062.29130782 Eh
Zero-point correction 0.250172 Eh
Thermal correction to Energy 0.270556 Eh
Thermal correction to Enthalpy 0.271500 Eh
Thermal correction to Gibbs Free Energy 0.200069 Eh
Sum of electronic and zero-point Energies -1062.041136 Eh
Sum of electronic and thermal Energies -1062.020752 Eh
Sum of electronic and thermal Enthalpies -1062.019808 Eh
Sum of electronic and thermal Free Energies -1062.091239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7698 0.9490 -3.3122 4.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1183 -126.4082 -123.7633 1.7909 3.0830 7.2574

Report data Creative Commons License
This HTML file Creative Commons License