GENERAL INFO

Title: 000209851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 2 N 4 O 10 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: -2853.95891045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5727 0.9237 1.1299 3.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4673 -228.1451 -214.2236 27.3307 -12.4285 -6.1502

JOB |

Energies

Energy Value Units
SCF Done: -2853.95892722 Eh
Zero-point correction 0.408436 Eh
Thermal correction to Energy 0.444935 Eh
Thermal correction to Enthalpy 0.445880 Eh
Thermal correction to Gibbs Free Energy 0.334162 Eh
Sum of electronic and zero-point Energies -2853.550491 Eh
Sum of electronic and thermal Energies -2853.513992 Eh
Sum of electronic and thermal Enthalpies -2853.513048 Eh
Sum of electronic and thermal Free Energies -2853.624766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5286 2.8574 0.5829 3.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7200 -203.9445 -213.0064 3.6120 3.1565 -12.8743

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