GENERAL INFO

Title: 000249668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11Cl2NO
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: -1817.46401730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5538 2.0015 -0.3152 2.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7876 -158.2742 -153.2266 15.4782 -11.0212 -1.1750

JOB |

Energies

Energy Value Units
SCF Done: -1817.46399825 Eh
Zero-point correction 0.247234 Eh
Thermal correction to Energy 0.266619 Eh
Thermal correction to Enthalpy 0.267564 Eh
Thermal correction to Gibbs Free Energy 0.197040 Eh
Sum of electronic and zero-point Energies -1817.216764 Eh
Sum of electronic and thermal Energies -1817.197379 Eh
Sum of electronic and thermal Enthalpies -1817.196435 Eh
Sum of electronic and thermal Free Energies -1817.266959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6351 -1.8307 -0.8101 2.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8160 -154.3422 -155.4356 -22.6270 2.5302 -3.7071

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