GENERAL INFO

Title: 000284499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13BrN2O2
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: -585.258486460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1595 0.1712 0.2980 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1034 -89.2717 -85.0645 12.1975 -2.0667 3.6314

JOB |

Energies

Energy Value Units
SCF Done: -585.258432120 Eh
Zero-point correction 0.204889 Eh
Thermal correction to Energy 0.219949 Eh
Thermal correction to Enthalpy 0.220893 Eh
Thermal correction to Gibbs Free Energy 0.162181 Eh
Sum of electronic and zero-point Energies -585.053544 Eh
Sum of electronic and thermal Energies -585.038483 Eh
Sum of electronic and thermal Enthalpies -585.037539 Eh
Sum of electronic and thermal Free Energies -585.096251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3149 -2.1497 -0.2498 2.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0684 -86.0442 -85.2892 10.0662 3.8894 -1.5956

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