GENERAL INFO

Title: 000209850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 2 N 4 O 8 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: -2627.53459375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6784 1.6067 4.3808 8.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0773 -185.5581 -226.3499 21.7324 -2.2993 8.8282

JOB |

Energies

Energy Value Units
SCF Done: -2627.53451406 Eh
Zero-point correction 0.391498 Eh
Thermal correction to Energy 0.422741 Eh
Thermal correction to Enthalpy 0.423685 Eh
Thermal correction to Gibbs Free Energy 0.323359 Eh
Sum of electronic and zero-point Energies -2627.143016 Eh
Sum of electronic and thermal Energies -2627.111773 Eh
Sum of electronic and thermal Enthalpies -2627.110829 Eh
Sum of electronic and thermal Free Energies -2627.211155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9195 -4.0216 1.5181 8.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0774 -211.8440 -206.6131 12.7395 21.0250 17.3801

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