GENERAL INFO

Title: 000044478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 2 N 1 O 3 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: -1815.96640614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9248 2.5226 5.3227 6.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1019 -122.3614 -111.6484 4.8351 12.0065 -0.9982

JOB |

Energies

Energy Value Units
SCF Done: -1815.96635735 Eh
Zero-point correction 0.215889 Eh
Thermal correction to Energy 0.231614 Eh
Thermal correction to Enthalpy 0.232558 Eh
Thermal correction to Gibbs Free Energy 0.170818 Eh
Sum of electronic and zero-point Energies -1815.750469 Eh
Sum of electronic and thermal Energies -1815.734744 Eh
Sum of electronic and thermal Enthalpies -1815.733799 Eh
Sum of electronic and thermal Free Energies -1815.795539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7465 0.9619 -5.3195 6.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2416 -122.5860 -110.5555 5.9906 11.6395 7.3547

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