GENERAL INFO

Title: 000190579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 N 1 O 5
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: -1100.32399489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 0.8760 1.1356 1.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1683 -143.5398 -143.9777 6.0243 3.4884 0.5126

JOB |

Energies

Energy Value Units
SCF Done: -1100.32398940 Eh
Zero-point correction 0.298522 Eh
Thermal correction to Energy 0.321383 Eh
Thermal correction to Enthalpy 0.322328 Eh
Thermal correction to Gibbs Free Energy 0.243545 Eh
Sum of electronic and zero-point Energies -1100.025467 Eh
Sum of electronic and thermal Energies -1100.002606 Eh
Sum of electronic and thermal Enthalpies -1100.001662 Eh
Sum of electronic and thermal Free Energies -1100.080445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9085 1.7093 0.0196 1.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5330 -146.2448 -145.7125 -9.1807 -3.0628 -2.9281

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