GENERAL INFO

Title: 000190572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1037.95963201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 -2.7963 -0.9072 2.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3081 -161.5330 -142.5344 -1.0945 4.4779 5.4053

JOB |

Energies

Energy Value Units
SCF Done: -1037.95961751 Eh
Zero-point correction 0.284633 Eh
Thermal correction to Energy 0.306343 Eh
Thermal correction to Enthalpy 0.307288 Eh
Thermal correction to Gibbs Free Energy 0.231087 Eh
Sum of electronic and zero-point Energies -1037.674984 Eh
Sum of electronic and thermal Energies -1037.653274 Eh
Sum of electronic and thermal Enthalpies -1037.652330 Eh
Sum of electronic and thermal Free Energies -1037.728530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4342 1.6047 0.3786 2.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2382 -167.2524 -145.0140 5.5493 8.5564 0.8900

Report data Creative Commons License
This HTML file Creative Commons License