GENERAL INFO

Title: 000246411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16Cl2NO2P
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: -1742.02162186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4662 4.3749 3.2622 5.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2016 -110.8193 -108.3666 6.1195 12.2067 -10.3606

JOB |

Energies

Energy Value Units
SCF Done: -1742.02151389 Eh
Zero-point correction 0.230557 Eh
Thermal correction to Energy 0.247648 Eh
Thermal correction to Enthalpy 0.248593 Eh
Thermal correction to Gibbs Free Energy 0.183205 Eh
Sum of electronic and zero-point Energies -1741.790957 Eh
Sum of electronic and thermal Energies -1741.773865 Eh
Sum of electronic and thermal Enthalpies -1741.772921 Eh
Sum of electronic and thermal Free Energies -1741.838308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3580 0.0015 -1.1348 5.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2234 -112.6170 -98.8667 12.5644 3.8768 -7.4826

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