GENERAL INFO

Title: 000116026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 O 3 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: -1914.11058882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5729 -1.4694 -2.8437 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0285 -118.7465 -126.5381 -7.3248 -6.6411 -2.3987

JOB |

Energies

Energy Value Units
SCF Done: -1914.11059452 Eh
Zero-point correction 0.240594 Eh
Thermal correction to Energy 0.260813 Eh
Thermal correction to Enthalpy 0.261758 Eh
Thermal correction to Gibbs Free Energy 0.186580 Eh
Sum of electronic and zero-point Energies -1913.870001 Eh
Sum of electronic and thermal Energies -1913.849781 Eh
Sum of electronic and thermal Enthalpies -1913.848837 Eh
Sum of electronic and thermal Free Energies -1913.924014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4066 2.1478 -2.6081 4.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7245 -118.5260 -126.4695 -8.7387 6.1124 3.4196

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