GENERAL INFO

Title: 000187191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 Br 1 N 2 O 3
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: -857.902800817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0628 2.8690 0.3514 8.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2243 -133.6231 -120.2259 -2.8458 -12.7064 5.5771

JOB |

Energies

Energy Value Units
SCF Done: -857.902804011 Eh
Zero-point correction 0.372749 Eh
Thermal correction to Energy 0.395487 Eh
Thermal correction to Enthalpy 0.396431 Eh
Thermal correction to Gibbs Free Energy 0.316444 Eh
Sum of electronic and zero-point Energies -857.530055 Eh
Sum of electronic and thermal Energies -857.507317 Eh
Sum of electronic and thermal Enthalpies -857.506373 Eh
Sum of electronic and thermal Free Energies -857.586360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2683 -2.0663 -0.8545 8.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4258 -135.8219 -115.3083 1.8298 6.7200 -4.6846

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