GENERAL INFO

Title: 000252755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl2N2O2P
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: -1835.37187312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2277 1.1405 -1.8953 4.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9091 -125.4877 -119.8435 4.5617 -5.0820 6.1414

JOB |

Energies

Energy Value Units
SCF Done: -1835.37179658 Eh
Zero-point correction 0.256291 Eh
Thermal correction to Energy 0.274611 Eh
Thermal correction to Enthalpy 0.275555 Eh
Thermal correction to Gibbs Free Energy 0.206599 Eh
Sum of electronic and zero-point Energies -1835.115505 Eh
Sum of electronic and thermal Energies -1835.097185 Eh
Sum of electronic and thermal Enthalpies -1835.096241 Eh
Sum of electronic and thermal Free Energies -1835.165197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4142 -2.4423 -2.2673 4.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0305 -121.2486 -116.4890 10.3274 7.3617 -1.8910

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