GENERAL INFO

Title: 000064356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 2 N 1 O 1 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: -1781.09842238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8941 -2.1333 1.2373 6.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4613 -112.7159 -113.5808 -4.5999 1.3249 -1.5336

JOB |

Energies

Energy Value Units
SCF Done: -1781.09837499 Eh
Zero-point correction 0.251531 Eh
Thermal correction to Energy 0.266144 Eh
Thermal correction to Enthalpy 0.267088 Eh
Thermal correction to Gibbs Free Energy 0.208319 Eh
Sum of electronic and zero-point Energies -1780.846844 Eh
Sum of electronic and thermal Energies -1780.832231 Eh
Sum of electronic and thermal Enthalpies -1780.831287 Eh
Sum of electronic and thermal Free Energies -1780.890056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6794 -0.7516 -2.8276 6.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4649 -113.9299 -113.2555 1.2396 3.6902 1.1878

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