GENERAL INFO

Title: 000041826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Br 1 N 2 O 2
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: -779.118606405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 0.8439 1.3467 2.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9803 -103.7462 -118.4388 32.0980 -5.9734 -6.6132

JOB |

Energies

Energy Value Units
SCF Done: -779.118596299 Eh
Zero-point correction 0.302334 Eh
Thermal correction to Energy 0.322654 Eh
Thermal correction to Enthalpy 0.323598 Eh
Thermal correction to Gibbs Free Energy 0.248983 Eh
Sum of electronic and zero-point Energies -778.816262 Eh
Sum of electronic and thermal Energies -778.795942 Eh
Sum of electronic and thermal Enthalpies -778.794998 Eh
Sum of electronic and thermal Free Energies -778.869613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5219 0.4824 1.3645 2.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0846 -91.8248 -118.7234 19.7657 -5.6386 -5.9101

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