GENERAL INFO

Title: 000276270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13Cl2NO
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: -1818.71983613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9924 2.7320 0.2078 2.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9538 -137.6746 -160.6418 5.3839 2.9356 -3.1805

JOB |

Energies

Energy Value Units
SCF Done: -1818.71976879 Eh
Zero-point correction 0.273242 Eh
Thermal correction to Energy 0.292625 Eh
Thermal correction to Enthalpy 0.293570 Eh
Thermal correction to Gibbs Free Energy 0.223011 Eh
Sum of electronic and zero-point Energies -1818.446526 Eh
Sum of electronic and thermal Energies -1818.427143 Eh
Sum of electronic and thermal Enthalpies -1818.426199 Eh
Sum of electronic and thermal Free Energies -1818.496757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1861 2.6451 -0.2983 2.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1186 -136.3478 -160.8899 -3.3848 2.8212 2.4006

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