GENERAL INFO

Title: 000238021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H12Cl2N7P3
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: -2409.46887379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7420 -3.6954 3.3209 7.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3317 -110.8077 -113.9425 10.6672 -10.1355 4.5113

JOB |

Energies

Energy Value Units
SCF Done: -2409.46864315 Eh
Zero-point correction 0.181037 Eh
Thermal correction to Energy 0.201284 Eh
Thermal correction to Enthalpy 0.202229 Eh
Thermal correction to Gibbs Free Energy 0.130760 Eh
Sum of electronic and zero-point Energies -2409.287606 Eh
Sum of electronic and thermal Energies -2409.267359 Eh
Sum of electronic and thermal Enthalpies -2409.266414 Eh
Sum of electronic and thermal Free Energies -2409.337883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1749 1.6749 -1.8387 7.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4241 -105.5644 -110.0116 -4.1807 5.7081 0.5011

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