GENERAL INFO

Title: 000074528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 Cl 1 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: -1302.04549553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1113 -5.2565 0.3561 5.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8037 -104.6350 -102.1063 -0.0847 1.3440 -0.5882

JOB |

Energies

Energy Value Units
SCF Done: -1302.04538248 Eh
Zero-point correction 0.279917 Eh
Thermal correction to Energy 0.297560 Eh
Thermal correction to Enthalpy 0.298504 Eh
Thermal correction to Gibbs Free Energy 0.233665 Eh
Sum of electronic and zero-point Energies -1301.765465 Eh
Sum of electronic and thermal Energies -1301.747823 Eh
Sum of electronic and thermal Enthalpies -1301.746879 Eh
Sum of electronic and thermal Free Energies -1301.811718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2885 5.2430 0.4464 5.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7756 -101.8605 -102.4787 -0.2782 -1.2130 -1.4685

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