GENERAL INFO

Title: 000211033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23Cl2N2O2P
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: -1953.11212748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5479 -0.7850 -1.6850 5.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9392 -138.6654 -136.4390 -7.5940 7.1281 16.4625

JOB |

Energies

Energy Value Units
SCF Done: -1953.11207776 Eh
Zero-point correction 0.340247 Eh
Thermal correction to Energy 0.362518 Eh
Thermal correction to Enthalpy 0.363462 Eh
Thermal correction to Gibbs Free Energy 0.285413 Eh
Sum of electronic and zero-point Energies -1952.771831 Eh
Sum of electronic and thermal Energies -1952.749560 Eh
Sum of electronic and thermal Enthalpies -1952.748616 Eh
Sum of electronic and thermal Free Energies -1952.826665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6530 -1.1779 0.9426 5.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6905 -140.0493 -130.8741 11.8235 6.2126 -13.7837

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