GENERAL INFO

Title: 000084581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 2 N 1 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: -2232.81815447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5571 2.5730 -0.6809 8.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0415 -139.0685 -163.7257 -3.7283 3.8498 -7.9592

JOB |

Energies

Energy Value Units
SCF Done: -2232.81813580 Eh
Zero-point correction 0.276297 Eh
Thermal correction to Energy 0.300593 Eh
Thermal correction to Enthalpy 0.301537 Eh
Thermal correction to Gibbs Free Energy 0.212929 Eh
Sum of electronic and zero-point Energies -2232.541839 Eh
Sum of electronic and thermal Energies -2232.517543 Eh
Sum of electronic and thermal Enthalpies -2232.516599 Eh
Sum of electronic and thermal Free Energies -2232.605206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5235 2.5537 -1.0659 8.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9768 -137.2461 -165.2219 6.1598 2.9006 0.6086

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