GENERAL INFO

Title: 000230512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16ClNO3
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: -1662.99371002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8944 -0.4621 -5.6612 6.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1151 -184.9917 -165.7799 2.2912 -0.8488 -6.4905

JOB |

Energies

Energy Value Units
SCF Done: -1662.99368285 Eh
Zero-point correction 0.332017 Eh
Thermal correction to Energy 0.356021 Eh
Thermal correction to Enthalpy 0.356965 Eh
Thermal correction to Gibbs Free Energy 0.273896 Eh
Sum of electronic and zero-point Energies -1662.661665 Eh
Sum of electronic and thermal Energies -1662.637662 Eh
Sum of electronic and thermal Enthalpies -1662.636718 Eh
Sum of electronic and thermal Free Energies -1662.719787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9961 -2.0426 -5.2424 6.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7504 -172.0716 -175.0941 -4.0823 4.9563 12.6825

Report data Creative Commons License
This HTML file Creative Commons License