GENERAL INFO

Title: 000261607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15Cl2N2O5P
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: -2059.51156150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3109 -4.2746 6.5864 7.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0780 -144.5765 -132.5175 6.4108 -12.3470 0.4666

JOB |

Energies

Energy Value Units
SCF Done: -2059.51150963 Eh
Zero-point correction 0.243936 Eh
Thermal correction to Energy 0.264785 Eh
Thermal correction to Enthalpy 0.265729 Eh
Thermal correction to Gibbs Free Energy 0.190420 Eh
Sum of electronic and zero-point Energies -2059.267574 Eh
Sum of electronic and thermal Energies -2059.246724 Eh
Sum of electronic and thermal Enthalpies -2059.245780 Eh
Sum of electronic and thermal Free Energies -2059.321089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0396 4.8674 -6.1699 7.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0628 -146.5360 -132.3284 -9.6328 14.0588 0.7920

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