GENERAL INFO

Title: 000282621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl3F
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: -2246.77670604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4621 1.2893 -0.0009 1.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0621 -158.5104 -153.7415 8.2552 -0.0076 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -2246.77666571 Eh
Zero-point correction 0.231296 Eh
Thermal correction to Energy 0.250432 Eh
Thermal correction to Enthalpy 0.251376 Eh
Thermal correction to Gibbs Free Energy 0.181973 Eh
Sum of electronic and zero-point Energies -2246.545369 Eh
Sum of electronic and thermal Energies -2246.526234 Eh
Sum of electronic and thermal Enthalpies -2246.525289 Eh
Sum of electronic and thermal Free Energies -2246.594693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6058 -1.2302 -0.0004 1.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0492 -156.5076 -153.7408 6.4344 0.0020 0.0257

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