GENERAL INFO

Title: 000252089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15BrN2O4
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: -812.857322543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3569 1.8543 -1.7368 5.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7246 -116.3664 -107.6889 11.8741 3.1498 2.6473

JOB |

Energies

Energy Value Units
SCF Done: -812.857329921 Eh
Zero-point correction 0.248809 Eh
Thermal correction to Energy 0.267510 Eh
Thermal correction to Enthalpy 0.268454 Eh
Thermal correction to Gibbs Free Energy 0.197713 Eh
Sum of electronic and zero-point Energies -812.608521 Eh
Sum of electronic and thermal Energies -812.589820 Eh
Sum of electronic and thermal Enthalpies -812.588876 Eh
Sum of electronic and thermal Free Energies -812.659616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5676 -2.0236 0.2431 5.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3061 -110.9342 -108.9822 2.4457 9.3350 -4.6451

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