GENERAL INFO

Title: 000165603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 3 O 5 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: -2563.00956848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8914 -0.5818 -3.0553 3.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3670 -149.3558 -139.2787 7.4285 -10.9588 1.6235

JOB |

Energies

Energy Value Units
SCF Done: -2563.00944127 Eh
Zero-point correction 0.268067 Eh
Thermal correction to Energy 0.291566 Eh
Thermal correction to Enthalpy 0.292510 Eh
Thermal correction to Gibbs Free Energy 0.209876 Eh
Sum of electronic and zero-point Energies -2562.741374 Eh
Sum of electronic and thermal Energies -2562.717876 Eh
Sum of electronic and thermal Enthalpies -2562.716931 Eh
Sum of electronic and thermal Free Energies -2562.799566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3343 2.1053 -2.4346 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5740 -149.0612 -141.9222 10.2282 10.8796 -8.4311

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