GENERAL INFO

Title: 000044407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28764
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: -874.814953812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8747 2.4557 -0.7244 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7666 -121.3467 -130.7600 1.0519 0.2496 -6.2098

JOB |

Energies

Energy Value Units
SCF Done: -874.814901721 Eh
Zero-point correction 0.286087 Eh
Thermal correction to Energy 0.305777 Eh
Thermal correction to Enthalpy 0.306721 Eh
Thermal correction to Gibbs Free Energy 0.236324 Eh
Sum of electronic and zero-point Energies -874.528814 Eh
Sum of electronic and thermal Energies -874.509125 Eh
Sum of electronic and thermal Enthalpies -874.508181 Eh
Sum of electronic and thermal Free Energies -874.578578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6849 -2.6155 -0.0969 2.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8966 -115.7214 -133.5433 -1.0921 -1.1041 -1.9330

Report data Creative Commons License
This HTML file Creative Commons License