GENERAL INFO

Title: 000272357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H15Cl2NO2
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: -2009.17594231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1782 1.5068 -1.4716 2.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5023 -148.6691 -174.0866 -3.1659 0.3847 5.9321

JOB |

Energies

Energy Value Units
SCF Done: -2009.17590101 Eh
Zero-point correction 0.313960 Eh
Thermal correction to Energy 0.337234 Eh
Thermal correction to Enthalpy 0.338179 Eh
Thermal correction to Gibbs Free Energy 0.257899 Eh
Sum of electronic and zero-point Energies -2008.861941 Eh
Sum of electronic and thermal Energies -2008.838667 Eh
Sum of electronic and thermal Enthalpies -2008.837722 Eh
Sum of electronic and thermal Free Energies -2008.918002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5011 1.2495 -1.6294 2.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2338 -145.4910 -174.9290 -0.0041 2.3691 1.7028

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