GENERAL INFO

Title: 000094943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 3 O 1 P 1
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: -2488.38236479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0924 -0.0820 -2.6708 2.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5413 -169.6755 -161.2395 0.0009 -0.3679 0.2835

JOB |

Energies

Energy Value Units
SCF Done: -2488.38224861 Eh
Zero-point correction 0.243293 Eh
Thermal correction to Energy 0.264561 Eh
Thermal correction to Enthalpy 0.265505 Eh
Thermal correction to Gibbs Free Energy 0.188693 Eh
Sum of electronic and zero-point Energies -2488.138956 Eh
Sum of electronic and thermal Energies -2488.117688 Eh
Sum of electronic and thermal Enthalpies -2488.116744 Eh
Sum of electronic and thermal Free Energies -2488.193555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0138 -2.6739 2.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5636 -169.6804 -161.7681 -0.0279 -0.0590 0.0871

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