GENERAL INFO

Title: 000066996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 O 4 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: -1795.05926215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0831 -0.0375 -1.1146 1.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5119 -134.7530 -145.5507 0.5755 3.8723 1.7154

JOB |

Energies

Energy Value Units
SCF Done: -1795.05921870 Eh
Zero-point correction 0.273177 Eh
Thermal correction to Energy 0.295129 Eh
Thermal correction to Enthalpy 0.296073 Eh
Thermal correction to Gibbs Free Energy 0.215049 Eh
Sum of electronic and zero-point Energies -1794.786041 Eh
Sum of electronic and thermal Energies -1794.764089 Eh
Sum of electronic and thermal Enthalpies -1794.763145 Eh
Sum of electronic and thermal Free Energies -1794.844170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1760 -0.0258 -1.1040 1.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8245 -135.4366 -144.1458 0.4318 5.1335 -0.1082

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