GENERAL INFO

Title: 000152920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Br 1 N 1 O 6
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: -831.727446958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9325 0.0582 0.2404 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8601 -113.5149 -112.1938 -2.7861 6.4950 -0.7724

JOB |

Energies

Energy Value Units
SCF Done: -831.727379031 Eh
Zero-point correction 0.227718 Eh
Thermal correction to Energy 0.246353 Eh
Thermal correction to Enthalpy 0.247297 Eh
Thermal correction to Gibbs Free Energy 0.176665 Eh
Sum of electronic and zero-point Energies -831.499661 Eh
Sum of electronic and thermal Energies -831.481026 Eh
Sum of electronic and thermal Enthalpies -831.480082 Eh
Sum of electronic and thermal Free Energies -831.550714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8135 -0.8617 0.0614 2.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3350 -114.3049 -113.6801 -1.9370 2.1906 -0.0986

Report data Creative Commons License
This HTML file Creative Commons License