GENERAL INFO

Title: 000107926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Br 1 N 3 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: -1137.89480118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7912 -0.7299 3.8522 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5781 -152.8494 -167.2229 -12.5809 16.7515 -3.5047

JOB |

Energies

Energy Value Units
SCF Done: -1137.89482292 Eh
Zero-point correction 0.358270 Eh
Thermal correction to Energy 0.382286 Eh
Thermal correction to Enthalpy 0.383231 Eh
Thermal correction to Gibbs Free Energy 0.302884 Eh
Sum of electronic and zero-point Energies -1137.536552 Eh
Sum of electronic and thermal Energies -1137.512537 Eh
Sum of electronic and thermal Enthalpies -1137.511592 Eh
Sum of electronic and thermal Free Energies -1137.591939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2224 1.9403 3.2782 4.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7822 -147.4741 -166.9970 -16.2348 -10.3071 0.5385

Report data Creative Commons License
This HTML file Creative Commons License