GENERAL INFO

Title: 000237147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15BrClNO2
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: -1372.29110284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8729 3.4749 1.1480 4.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4770 -156.1293 -154.1334 -4.8674 -1.7021 2.0986

JOB |

Energies

Energy Value Units
SCF Done: -1372.29111727 Eh
Zero-point correction 0.283743 Eh
Thermal correction to Energy 0.304860 Eh
Thermal correction to Enthalpy 0.305805 Eh
Thermal correction to Gibbs Free Energy 0.230456 Eh
Sum of electronic and zero-point Energies -1372.007375 Eh
Sum of electronic and thermal Energies -1371.986257 Eh
Sum of electronic and thermal Enthalpies -1371.985313 Eh
Sum of electronic and thermal Free Energies -1372.060661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9831 -3.9891 0.1424 4.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9550 -153.3663 -155.0891 -14.1624 -1.9617 -1.7533

Report data Creative Commons License
This HTML file Creative Commons License