GENERAL INFO

Title: 000084057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 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: -1796.10993640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1723 -0.4245 -4.9037 6.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9285 -118.6034 -115.5380 -1.8283 10.2133 0.5684

JOB |

Energies

Energy Value Units
SCF Done: -1796.10989277 Eh
Zero-point correction 0.228684 Eh
Thermal correction to Energy 0.244507 Eh
Thermal correction to Enthalpy 0.245451 Eh
Thermal correction to Gibbs Free Energy 0.183833 Eh
Sum of electronic and zero-point Energies -1795.881209 Eh
Sum of electronic and thermal Energies -1795.865386 Eh
Sum of electronic and thermal Enthalpies -1795.864442 Eh
Sum of electronic and thermal Free Energies -1795.926060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6460 -1.5027 -5.1076 6.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4590 -113.4987 -114.6265 -8.1842 -11.1962 5.2572

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