GENERAL INFO

Title: 000095985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 Cl 2 N 2 O 3 P 1
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: -1950.94910638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0765 -3.6106 1.4066 4.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5446 -131.1738 -132.0071 -7.9318 2.9272 1.0793

JOB |

Energies

Energy Value Units
SCF Done: -1950.94907284 Eh
Zero-point correction 0.308163 Eh
Thermal correction to Energy 0.331415 Eh
Thermal correction to Enthalpy 0.332359 Eh
Thermal correction to Gibbs Free Energy 0.249430 Eh
Sum of electronic and zero-point Energies -1950.640910 Eh
Sum of electronic and thermal Energies -1950.617658 Eh
Sum of electronic and thermal Enthalpies -1950.616714 Eh
Sum of electronic and thermal Free Energies -1950.699642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7383 -4.4497 -1.2878 4.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8343 -124.3136 -131.6200 10.2238 2.8688 0.2031

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