GENERAL INFO

Title: 000296603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20ClN2OP
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: -1416.22843278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5026 -0.3927 4.0359 4.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8414 -111.5714 -113.3147 1.7870 11.3670 7.0467

JOB |

Energies

Energy Value Units
SCF Done: -1416.22842448 Eh
Zero-point correction 0.304431 Eh
Thermal correction to Energy 0.320271 Eh
Thermal correction to Enthalpy 0.321215 Eh
Thermal correction to Gibbs Free Energy 0.261431 Eh
Sum of electronic and zero-point Energies -1415.923993 Eh
Sum of electronic and thermal Energies -1415.908154 Eh
Sum of electronic and thermal Enthalpies -1415.907209 Eh
Sum of electronic and thermal Free Energies -1415.966994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4987 0.9277 -3.9489 4.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5704 -107.5623 -117.2599 -5.0421 8.5148 -4.8700

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