GENERAL INFO

Title: 000243840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl3P
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: -2413.24393250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0964 -0.2549 5.1900 5.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2512 -140.2210 -157.9136 0.0053 0.2795 0.7744

JOB |

Energies

Energy Value Units
SCF Done: -2413.24389138 Eh
Zero-point correction 0.239326 Eh
Thermal correction to Energy 0.259444 Eh
Thermal correction to Enthalpy 0.260388 Eh
Thermal correction to Gibbs Free Energy 0.187604 Eh
Sum of electronic and zero-point Energies -2413.004566 Eh
Sum of electronic and thermal Energies -2412.984447 Eh
Sum of electronic and thermal Enthalpies -2412.983503 Eh
Sum of electronic and thermal Free Energies -2413.056288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 0.0013 5.1975 5.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2133 -140.2220 -154.8323 -0.0349 -0.0221 -0.0394

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