GENERAL INFO

Title: 000237140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrCl2NO
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: -1717.28713957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2194 2.1995 0.3715 3.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7784 -152.2941 -153.8169 2.1574 2.7155 3.2253

JOB |

Energies

Energy Value Units
SCF Done: -1717.28716568 Eh
Zero-point correction 0.242646 Eh
Thermal correction to Energy 0.262360 Eh
Thermal correction to Enthalpy 0.263304 Eh
Thermal correction to Gibbs Free Energy 0.190067 Eh
Sum of electronic and zero-point Energies -1717.044520 Eh
Sum of electronic and thermal Energies -1717.024806 Eh
Sum of electronic and thermal Enthalpies -1717.023862 Eh
Sum of electronic and thermal Free Energies -1717.097099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7294 -1.5656 0.0384 3.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0013 -154.0826 -154.7795 2.3599 -3.1618 -2.4095

Report data Creative Commons License
This HTML file Creative Commons License