GENERAL INFO

Title: 000170741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Br 1 N 2 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: -963.150735827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1215 -0.4699 5.5749 6.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8779 -117.2993 -121.2391 3.5488 9.4640 -2.3412

JOB |

Energies

Energy Value Units
SCF Done: -963.150842241 Eh
Zero-point correction 0.258174 Eh
Thermal correction to Energy 0.277810 Eh
Thermal correction to Enthalpy 0.278754 Eh
Thermal correction to Gibbs Free Energy 0.209695 Eh
Sum of electronic and zero-point Energies -962.892669 Eh
Sum of electronic and thermal Energies -962.873033 Eh
Sum of electronic and thermal Enthalpies -962.872088 Eh
Sum of electronic and thermal Free Energies -962.941147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8294 -0.2084 5.1331 6.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4214 -119.4268 -120.7178 6.0054 11.7467 -3.7844

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