GENERAL INFO

Title: 000015040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 5 N 2 O 2 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: -3288.37153560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1514 2.2665 -0.1771 5.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0396 -161.3376 -157.2341 -2.9713 0.2389 7.9424

JOB |

Energies

Energy Value Units
SCF Done: -3288.37165659 Eh
Zero-point correction 0.212077 Eh
Thermal correction to Energy 0.236183 Eh
Thermal correction to Enthalpy 0.237127 Eh
Thermal correction to Gibbs Free Energy 0.156955 Eh
Sum of electronic and zero-point Energies -3288.159580 Eh
Sum of electronic and thermal Energies -3288.135473 Eh
Sum of electronic and thermal Enthalpies -3288.134529 Eh
Sum of electronic and thermal Free Energies -3288.214702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1510 1.4471 -1.7560 5.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2255 -155.0632 -164.1257 -2.4323 3.2142 6.8794

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