GENERAL INFO

Title: 000194263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 1 N 2 O 6 P 1
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: -1303.72205897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9444 0.8689 -0.9780 5.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1823 -131.0896 -143.0876 -1.0886 16.2462 -3.1753

JOB |

Energies

Energy Value Units
SCF Done: -1303.72202081 Eh
Zero-point correction 0.244001 Eh
Thermal correction to Energy 0.266678 Eh
Thermal correction to Enthalpy 0.267623 Eh
Thermal correction to Gibbs Free Energy 0.187474 Eh
Sum of electronic and zero-point Energies -1303.478020 Eh
Sum of electronic and thermal Energies -1303.455342 Eh
Sum of electronic and thermal Enthalpies -1303.454398 Eh
Sum of electronic and thermal Free Energies -1303.534546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8013 4.7857 -0.1265 5.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4436 -131.2221 -137.8967 -3.0959 11.4909 13.4020

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