GENERAL INFO

Title: 000119410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 Cl 2 N 1 O 3 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: -1934.91187945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5166 -3.1050 -1.3214 4.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4199 -145.9181 -128.5393 -4.2745 -10.1238 -11.7333

JOB |

Energies

Energy Value Units
SCF Done: -1934.91190722 Eh
Zero-point correction 0.318555 Eh
Thermal correction to Energy 0.342100 Eh
Thermal correction to Enthalpy 0.343044 Eh
Thermal correction to Gibbs Free Energy 0.257782 Eh
Sum of electronic and zero-point Energies -1934.593352 Eh
Sum of electronic and thermal Energies -1934.569808 Eh
Sum of electronic and thermal Enthalpies -1934.568863 Eh
Sum of electronic and thermal Free Energies -1934.654126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6021 2.9127 1.5695 4.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2415 -146.0351 -128.0058 4.9574 9.7334 -12.7971

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