GENERAL INFO

Title: 000077655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Br 1 N 2 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: -1006.49051903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8909 2.7781 -0.6585 3.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7301 -137.5392 -147.4318 -6.9669 -0.9993 1.2373

JOB |

Energies

Energy Value Units
SCF Done: -1006.49050410 Eh
Zero-point correction 0.329187 Eh
Thermal correction to Energy 0.352120 Eh
Thermal correction to Enthalpy 0.353064 Eh
Thermal correction to Gibbs Free Energy 0.274742 Eh
Sum of electronic and zero-point Energies -1006.161317 Eh
Sum of electronic and thermal Energies -1006.138385 Eh
Sum of electronic and thermal Enthalpies -1006.137440 Eh
Sum of electronic and thermal Free Energies -1006.215762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8311 2.8261 0.6225 3.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9820 -137.7898 -147.3961 9.2956 -0.8865 -1.5824

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