GENERAL INFO

Title: 000029598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 F 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1075.02288221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9664 -0.5667 1.5330 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9061 -91.7295 -89.5127 -4.7015 3.9201 -1.9433

JOB |

Energies

Energy Value Units
SCF Done: -1075.02285570 Eh
Zero-point correction 0.279080 Eh
Thermal correction to Energy 0.296727 Eh
Thermal correction to Enthalpy 0.297671 Eh
Thermal correction to Gibbs Free Energy 0.233196 Eh
Sum of electronic and zero-point Energies -1074.743776 Eh
Sum of electronic and thermal Energies -1074.726129 Eh
Sum of electronic and thermal Enthalpies -1074.725185 Eh
Sum of electronic and thermal Free Energies -1074.789660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2447 1.3200 -1.4577 3.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9865 -89.4623 -91.0950 6.3732 3.0533 -1.4543

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