GENERAL INFO

Title: 000249671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153162
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: -2276.84450145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8391 -4.4051 0.6695 4.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1461 -160.5256 -164.9571 9.8183 1.5011 -3.5406

JOB |

Energies

Energy Value Units
SCF Done: -2276.84454598 Eh
Zero-point correction 0.237448 Eh
Thermal correction to Energy 0.258087 Eh
Thermal correction to Enthalpy 0.259031 Eh
Thermal correction to Gibbs Free Energy 0.185036 Eh
Sum of electronic and zero-point Energies -2276.607098 Eh
Sum of electronic and thermal Energies -2276.586459 Eh
Sum of electronic and thermal Enthalpies -2276.585515 Eh
Sum of electronic and thermal Free Energies -2276.659510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9398 -4.2724 1.1924 4.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8694 -157.1309 -167.1707 -10.6712 6.1766 0.8403

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