GENERAL INFO

Title: 000082415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1045.74858383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4101 0.3216 1.5463 5.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3665 -179.5304 -151.6305 -14.6643 2.4918 3.3295

JOB |

Energies

Energy Value Units
SCF Done: -1045.74858397 Eh
Zero-point correction 0.361542 Eh
Thermal correction to Energy 0.383385 Eh
Thermal correction to Enthalpy 0.384330 Eh
Thermal correction to Gibbs Free Energy 0.307814 Eh
Sum of electronic and zero-point Energies -1045.387042 Eh
Sum of electronic and thermal Energies -1045.365199 Eh
Sum of electronic and thermal Enthalpies -1045.364254 Eh
Sum of electronic and thermal Free Energies -1045.440770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2294 -3.5074 1.2507 5.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5901 -179.9278 -151.1172 19.0126 -0.0377 -0.8450

Report data Creative Commons License
This HTML file Creative Commons License