GENERAL INFO

Title: 000209935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Br 1 N 1 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: -876.232117032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3573 0.7623 2.6242 5.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1265 -126.8942 -132.0356 11.3904 11.1251 -3.2749

JOB |

Energies

Energy Value Units
SCF Done: -876.232056522 Eh
Zero-point correction 0.324396 Eh
Thermal correction to Energy 0.344954 Eh
Thermal correction to Enthalpy 0.345899 Eh
Thermal correction to Gibbs Free Energy 0.270889 Eh
Sum of electronic and zero-point Energies -875.907660 Eh
Sum of electronic and thermal Energies -875.887102 Eh
Sum of electronic and thermal Enthalpies -875.886158 Eh
Sum of electronic and thermal Free Energies -875.961168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6582 -2.0774 -0.6630 5.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1757 -132.0098 -125.9196 -11.6195 4.5860 -1.6546

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