GENERAL INFO

Title: 000238909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClN2O2P
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: -1605.42527054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8737 -0.5309 -3.2304 3.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0950 -123.6497 -135.8834 8.2383 0.6362 -0.7099

JOB |

Energies

Energy Value Units
SCF Done: -1605.42524628 Eh
Zero-point correction 0.316265 Eh
Thermal correction to Energy 0.338821 Eh
Thermal correction to Enthalpy 0.339765 Eh
Thermal correction to Gibbs Free Energy 0.258258 Eh
Sum of electronic and zero-point Energies -1605.108982 Eh
Sum of electronic and thermal Energies -1605.086426 Eh
Sum of electronic and thermal Enthalpies -1605.085481 Eh
Sum of electronic and thermal Free Energies -1605.166988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5031 1.5714 2.3448 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6298 -124.4313 -131.9783 -6.3996 3.8136 -4.2956

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