GENERAL INFO

Title: 000050503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 N 1 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: -874.828967597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6735 -2.9963 -0.4070 3.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1283 -134.2608 -136.9651 -11.9684 0.2660 -0.0579

JOB |

Energies

Energy Value Units
SCF Done: -874.828963021 Eh
Zero-point correction 0.286258 Eh
Thermal correction to Energy 0.305800 Eh
Thermal correction to Enthalpy 0.306744 Eh
Thermal correction to Gibbs Free Energy 0.236558 Eh
Sum of electronic and zero-point Energies -874.542705 Eh
Sum of electronic and thermal Energies -874.523163 Eh
Sum of electronic and thermal Enthalpies -874.522219 Eh
Sum of electronic and thermal Free Energies -874.592405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5244 -3.0912 0.2585 3.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4630 -129.3897 -136.9563 13.5674 1.0298 0.1493

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