GENERAL INFO

Title: 000179060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 Cl 1 N 3 O 1
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: -1136.52350949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5304 -3.1198 1.8827 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0731 -114.8485 -117.1572 2.5659 -16.3906 3.4627

JOB |

Energies

Energy Value Units
SCF Done: -1136.52352005 Eh
Zero-point correction 0.182494 Eh
Thermal correction to Energy 0.198593 Eh
Thermal correction to Enthalpy 0.199537 Eh
Thermal correction to Gibbs Free Energy 0.135851 Eh
Sum of electronic and zero-point Energies -1136.341026 Eh
Sum of electronic and thermal Energies -1136.324928 Eh
Sum of electronic and thermal Enthalpies -1136.323983 Eh
Sum of electronic and thermal Free Energies -1136.387669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6254 3.4015 1.2647 3.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1753 -112.5993 -115.1690 5.9486 16.0338 -3.4491

Report data Creative Commons License
This HTML file Creative Commons License