GENERAL INFO

Title: 000151831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 Cl 4 N 1 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: -2703.37955826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 -1.6370 1.9731 2.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1438 -161.1626 -157.5898 0.5774 -4.6504 5.4743

JOB |

Energies

Energy Value Units
SCF Done: -2703.37949451 Eh
Zero-point correction 0.292842 Eh
Thermal correction to Energy 0.316120 Eh
Thermal correction to Enthalpy 0.317064 Eh
Thermal correction to Gibbs Free Energy 0.230607 Eh
Sum of electronic and zero-point Energies -2703.086653 Eh
Sum of electronic and thermal Energies -2703.063375 Eh
Sum of electronic and thermal Enthalpies -2703.062431 Eh
Sum of electronic and thermal Free Energies -2703.148887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 -1.3501 2.1794 2.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3470 -159.4754 -159.2044 0.1838 -4.0707 5.9897

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