GENERAL INFO

Title: 000296604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24ClN2OP
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: -1494.72476748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0527 -0.0423 -2.1108 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3040 -123.0397 -129.8713 -3.8114 -2.7439 6.4978

JOB |

Energies

Energy Value Units
SCF Done: -1494.72477744 Eh
Zero-point correction 0.359874 Eh
Thermal correction to Energy 0.378731 Eh
Thermal correction to Enthalpy 0.379675 Eh
Thermal correction to Gibbs Free Energy 0.311598 Eh
Sum of electronic and zero-point Energies -1494.364903 Eh
Sum of electronic and thermal Energies -1494.346046 Eh
Sum of electronic and thermal Enthalpies -1494.345102 Eh
Sum of electronic and thermal Free Energies -1494.413179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8298 -0.0118 -2.2077 2.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7077 -122.4460 -130.6150 -4.6156 0.3866 -6.2287

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