GENERAL INFO

Title: 000251762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23Cl2N2O3P
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: -2142.42357847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8553 0.6302 2.1127 2.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5417 -161.5355 -161.6867 -3.2931 8.9648 7.6673

JOB |

Energies

Energy Value Units
SCF Done: -2142.42367361 Eh
Zero-point correction 0.360525 Eh
Thermal correction to Energy 0.385575 Eh
Thermal correction to Enthalpy 0.386519 Eh
Thermal correction to Gibbs Free Energy 0.300482 Eh
Sum of electronic and zero-point Energies -2142.063149 Eh
Sum of electronic and thermal Energies -2142.038099 Eh
Sum of electronic and thermal Enthalpies -2142.037155 Eh
Sum of electronic and thermal Free Energies -2142.123191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5350 -0.2294 -1.3511 2.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0465 -173.4181 -155.4387 1.9042 4.1553 -2.6385

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