GENERAL INFO

Title: 000132333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 F 1 N 2 O 2 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: -938.435861291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5188 -5.6963 0.4746 6.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9173 -85.3785 -84.4662 -13.6052 -3.5673 -2.1546

JOB |

Energies

Energy Value Units
SCF Done: -938.435815387 Eh
Zero-point correction 0.228348 Eh
Thermal correction to Energy 0.244084 Eh
Thermal correction to Enthalpy 0.245028 Eh
Thermal correction to Gibbs Free Energy 0.184131 Eh
Sum of electronic and zero-point Energies -938.207468 Eh
Sum of electronic and thermal Energies -938.191732 Eh
Sum of electronic and thermal Enthalpies -938.190787 Eh
Sum of electronic and thermal Free Energies -938.251685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9938 5.4739 -0.3067 6.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8285 -82.3938 -84.7488 12.6886 3.8708 -2.2952

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