GENERAL INFO

Title: 000257742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18Cl2N2O6P2
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: -2515.73672299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0008 -9.6303 9.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2031 -184.8586 -157.0062 -2.0812 0.0006 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -2515.73687641 Eh
Zero-point correction 0.290955 Eh
Thermal correction to Energy 0.315147 Eh
Thermal correction to Enthalpy 0.316092 Eh
Thermal correction to Gibbs Free Energy 0.232615 Eh
Sum of electronic and zero-point Energies -2515.445922 Eh
Sum of electronic and thermal Energies -2515.421729 Eh
Sum of electronic and thermal Enthalpies -2515.420785 Eh
Sum of electronic and thermal Free Energies -2515.504261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0007 9.6304 9.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5480 -184.5055 -156.4627 3.2811 -0.0001 -0.0021

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