GENERAL INFO

Title: 000158771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 Cl 2 N 1 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: -1702.74822344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7425 -1.1525 -3.0853 4.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8183 -95.2265 -93.7212 1.2668 2.8911 -5.5453

JOB |

Energies

Energy Value Units
SCF Done: -1702.74823537 Eh
Zero-point correction 0.201408 Eh
Thermal correction to Energy 0.218398 Eh
Thermal correction to Enthalpy 0.219342 Eh
Thermal correction to Gibbs Free Energy 0.154271 Eh
Sum of electronic and zero-point Energies -1702.546827 Eh
Sum of electronic and thermal Energies -1702.529837 Eh
Sum of electronic and thermal Enthalpies -1702.528893 Eh
Sum of electronic and thermal Free Energies -1702.593965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2614 2.0100 -3.1907 4.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4730 -89.6969 -99.2548 -1.3368 2.1306 -1.2277

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