GENERAL INFO

Title: 000043755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -777.820731606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4469 -1.3965 -0.1921 1.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4404 -106.5360 -118.0309 -0.7095 -4.6441 0.8167

JOB |

Energies

Energy Value Units
SCF Done: -777.820565238 Eh
Zero-point correction 0.280522 Eh
Thermal correction to Energy 0.297508 Eh
Thermal correction to Enthalpy 0.298452 Eh
Thermal correction to Gibbs Free Energy 0.232638 Eh
Sum of electronic and zero-point Energies -777.540043 Eh
Sum of electronic and thermal Energies -777.523058 Eh
Sum of electronic and thermal Enthalpies -777.522113 Eh
Sum of electronic and thermal Free Energies -777.587928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5063 1.3886 -0.0525 1.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4954 -106.0765 -117.9360 1.9383 4.1034 0.0228

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