GENERAL INFO

Title: 000237138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11BrClNO
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: -1256.69663697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8433 -0.3807 -0.1756 1.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4692 -143.9076 -146.9968 -8.0197 -0.6581 -1.1492

JOB |

Energies

Energy Value Units
SCF Done: -1256.69669274 Eh
Zero-point correction 0.229540 Eh
Thermal correction to Energy 0.247499 Eh
Thermal correction to Enthalpy 0.248443 Eh
Thermal correction to Gibbs Free Energy 0.179505 Eh
Sum of electronic and zero-point Energies -1256.467152 Eh
Sum of electronic and thermal Energies -1256.449194 Eh
Sum of electronic and thermal Enthalpies -1256.448249 Eh
Sum of electronic and thermal Free Energies -1256.517187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3818 1.2900 -0.0153 1.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4190 -124.7796 -147.2463 -20.4205 -2.4121 3.3319

Report data Creative Commons License
This HTML file Creative Commons License