GENERAL INFO

Title: 000131513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 Cl 2 N 2 O 6 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: -2252.53052950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4233 -0.8323 -8.2228 8.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0983 -167.6548 -163.1770 -15.8539 0.9703 5.9933

JOB |

Energies

Energy Value Units
SCF Done: -2252.53053247 Eh
Zero-point correction 0.329768 Eh
Thermal correction to Energy 0.357202 Eh
Thermal correction to Enthalpy 0.358146 Eh
Thermal correction to Gibbs Free Energy 0.264080 Eh
Sum of electronic and zero-point Energies -2252.200765 Eh
Sum of electronic and thermal Energies -2252.173331 Eh
Sum of electronic and thermal Enthalpies -2252.172386 Eh
Sum of electronic and thermal Free Energies -2252.266452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5893 1.0496 -8.1673 8.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0184 -165.7562 -162.7539 17.6286 0.3683 5.6118

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