GENERAL INFO

Title: 000297600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H34Cl2N3O2P
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: -2166.57222268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6694 2.6642 0.4779 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7822 -174.2060 -179.1053 11.0922 -7.4873 9.6431

JOB |

Energies

Energy Value Units
SCF Done: -2166.57207266 Eh
Zero-point correction 0.486459 Eh
Thermal correction to Energy 0.517080 Eh
Thermal correction to Enthalpy 0.518024 Eh
Thermal correction to Gibbs Free Energy 0.418673 Eh
Sum of electronic and zero-point Energies -2166.085613 Eh
Sum of electronic and thermal Energies -2166.054993 Eh
Sum of electronic and thermal Enthalpies -2166.054049 Eh
Sum of electronic and thermal Free Energies -2166.153399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 -2.2550 1.0399 2.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4074 -166.0529 -191.1354 -2.0918 -1.3267 0.7681

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