GENERAL INFO

Title: 000068426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 F 1 N 2 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: -1089.69805992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -3.1952 0.5674 3.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3848 -110.3678 -95.7648 -0.2406 -4.6968 3.0326

JOB |

Energies

Energy Value Units
SCF Done: -1089.69799996 Eh
Zero-point correction 0.251195 Eh
Thermal correction to Energy 0.266451 Eh
Thermal correction to Enthalpy 0.267395 Eh
Thermal correction to Gibbs Free Energy 0.208021 Eh
Sum of electronic and zero-point Energies -1089.446805 Eh
Sum of electronic and thermal Energies -1089.431549 Eh
Sum of electronic and thermal Enthalpies -1089.430605 Eh
Sum of electronic and thermal Free Energies -1089.489979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0343 -3.1974 0.5523 3.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0831 -109.6129 -96.0364 -0.3657 -4.8814 2.8958

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