GENERAL INFO

Title: 000211032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21Cl2N2O2P
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: -1913.86102902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5929 0.6860 -1.5946 5.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4667 -136.9629 -129.3668 -6.0737 2.0991 17.3924

JOB |

Energies

Energy Value Units
SCF Done: -1913.86101204 Eh
Zero-point correction 0.312386 Eh
Thermal correction to Energy 0.333258 Eh
Thermal correction to Enthalpy 0.334202 Eh
Thermal correction to Gibbs Free Energy 0.259803 Eh
Sum of electronic and zero-point Energies -1913.548626 Eh
Sum of electronic and thermal Energies -1913.527754 Eh
Sum of electronic and thermal Enthalpies -1913.526810 Eh
Sum of electronic and thermal Free Energies -1913.601209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8233 -0.2499 0.5717 5.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6573 -139.9741 -121.8748 12.2249 2.7846 -12.5138

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