GENERAL INFO

Title: 000133086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -910.213567777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6765 2.5736 -1.8439 5.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5340 -98.4180 -120.2613 -12.4803 5.4034 8.4514

JOB |

Energies

Energy Value Units
SCF Done: -910.213587918 Eh
Zero-point correction 0.284370 Eh
Thermal correction to Energy 0.305550 Eh
Thermal correction to Enthalpy 0.306494 Eh
Thermal correction to Gibbs Free Energy 0.228452 Eh
Sum of electronic and zero-point Energies -909.929218 Eh
Sum of electronic and thermal Energies -909.908038 Eh
Sum of electronic and thermal Enthalpies -909.907094 Eh
Sum of electronic and thermal Free Energies -909.985136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2032 4.4532 -1.3420 5.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9059 -111.3787 -115.9194 12.6312 -10.1693 0.8909

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