GENERAL INFO

Title: 000114357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 F 2 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: -1075.65933015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1778 -0.5516 -4.8831 6.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9936 -102.3282 -99.9094 -1.3212 10.0169 1.1973

JOB |

Energies

Energy Value Units
SCF Done: -1075.65928065 Eh
Zero-point correction 0.231102 Eh
Thermal correction to Energy 0.246423 Eh
Thermal correction to Enthalpy 0.247368 Eh
Thermal correction to Gibbs Free Energy 0.187775 Eh
Sum of electronic and zero-point Energies -1075.428179 Eh
Sum of electronic and thermal Energies -1075.412857 Eh
Sum of electronic and thermal Enthalpies -1075.411913 Eh
Sum of electronic and thermal Free Energies -1075.471506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1906 0.0440 -4.9024 6.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7313 -101.6760 -99.5209 -3.0296 -10.3289 0.1470

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