GENERAL INFO

Title: 000133002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -878.437763894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3270 0.7844 -0.3174 3.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9855 -131.8761 -135.9054 8.3095 -6.2213 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -878.437714136 Eh
Zero-point correction 0.356165 Eh
Thermal correction to Energy 0.375632 Eh
Thermal correction to Enthalpy 0.376577 Eh
Thermal correction to Gibbs Free Energy 0.306261 Eh
Sum of electronic and zero-point Energies -878.081549 Eh
Sum of electronic and thermal Energies -878.062082 Eh
Sum of electronic and thermal Enthalpies -878.061138 Eh
Sum of electronic and thermal Free Energies -878.131453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3337 -0.0650 -0.8138 3.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8252 -131.2638 -133.6315 -7.7944 4.2699 -2.3215

Report data Creative Commons License
This HTML file Creative Commons License