GENERAL INFO

Title: 000174026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Br 2 N 1 O 4
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: -963.038238561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3384 3.1526 2.2934 4.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3863 -147.5126 -139.0002 14.4193 5.7098 -7.1947

JOB |

Energies

Energy Value Units
SCF Done: -963.038277472 Eh
Zero-point correction 0.298031 Eh
Thermal correction to Energy 0.320006 Eh
Thermal correction to Enthalpy 0.320950 Eh
Thermal correction to Gibbs Free Energy 0.242014 Eh
Sum of electronic and zero-point Energies -962.740247 Eh
Sum of electronic and thermal Energies -962.718272 Eh
Sum of electronic and thermal Enthalpies -962.717328 Eh
Sum of electronic and thermal Free Energies -962.796263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9038 -0.2244 3.6489 4.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5342 -134.9530 -145.3367 3.1261 10.6929 -0.0565

Report data Creative Commons License
This HTML file Creative Commons License