GENERAL INFO

Title: 000158774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 Cl 2 N 2 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: -1722.15699453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5344 -2.4597 -2.4532 3.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7543 -104.6714 -109.4658 -1.8687 -1.0014 1.1471

JOB |

Energies

Energy Value Units
SCF Done: -1722.15691967 Eh
Zero-point correction 0.242883 Eh
Thermal correction to Energy 0.261073 Eh
Thermal correction to Enthalpy 0.262018 Eh
Thermal correction to Gibbs Free Energy 0.193219 Eh
Sum of electronic and zero-point Energies -1721.914037 Eh
Sum of electronic and thermal Energies -1721.895846 Eh
Sum of electronic and thermal Enthalpies -1721.894902 Eh
Sum of electronic and thermal Free Energies -1721.963701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8330 0.0770 -2.9989 3.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3150 -93.6551 -109.5799 -3.0565 -2.9979 -3.2232

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