GENERAL INFO

Title: 000280854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26ClO2P
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: -1423.64470107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5239 -3.0019 -0.7329 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6553 -117.0850 -122.4119 10.5194 7.1113 -0.3233

JOB |

Energies

Energy Value Units
SCF Done: -1423.64459682 Eh
Zero-point correction 0.363446 Eh
Thermal correction to Energy 0.386154 Eh
Thermal correction to Enthalpy 0.387098 Eh
Thermal correction to Gibbs Free Energy 0.303849 Eh
Sum of electronic and zero-point Energies -1423.281150 Eh
Sum of electronic and thermal Energies -1423.258443 Eh
Sum of electronic and thermal Enthalpies -1423.257499 Eh
Sum of electronic and thermal Free Energies -1423.340748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6367 -2.1716 -2.1687 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0655 -118.3834 -122.7322 4.3683 9.8062 1.5667

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