GENERAL INFO

Title: 000253418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21Cl2N2O2P
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: -2028.03401999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2416 -2.4605 1.6207 2.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2795 -139.5908 -149.4422 7.4662 9.3987 7.6090

JOB |

Energies

Energy Value Units
SCF Done: -2028.03401355 Eh
Zero-point correction 0.327593 Eh
Thermal correction to Energy 0.350419 Eh
Thermal correction to Enthalpy 0.351363 Eh
Thermal correction to Gibbs Free Energy 0.271356 Eh
Sum of electronic and zero-point Energies -2027.706421 Eh
Sum of electronic and thermal Energies -2027.683594 Eh
Sum of electronic and thermal Enthalpies -2027.682650 Eh
Sum of electronic and thermal Free Energies -2027.762658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7768 -2.2359 1.7697 2.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0332 -142.7606 -147.6273 6.8767 12.4082 4.6839

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