GENERAL INFO

Title: 000250627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl3NO
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: -2276.84256254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7295 2.3287 0.8229 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6211 -169.8494 -164.1952 12.7236 5.7918 1.1652

JOB |

Energies

Energy Value Units
SCF Done: -2276.84253789 Eh
Zero-point correction 0.237421 Eh
Thermal correction to Energy 0.258154 Eh
Thermal correction to Enthalpy 0.259098 Eh
Thermal correction to Gibbs Free Energy 0.184915 Eh
Sum of electronic and zero-point Energies -2276.605117 Eh
Sum of electronic and thermal Energies -2276.584384 Eh
Sum of electronic and thermal Enthalpies -2276.583440 Eh
Sum of electronic and thermal Free Energies -2276.657623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7096 2.4045 -0.6227 3.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5590 -167.5863 -167.1305 15.3381 -2.6221 3.2670

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