GENERAL INFO

Title: 000191215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 1 N 3 O 8 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: -1556.42002230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0067 -2.6631 4.7642 6.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1582 -131.4342 -134.5988 30.7411 11.2652 -6.5281

JOB |

Energies

Energy Value Units
SCF Done: -1556.41998430 Eh
Zero-point correction 0.245079 Eh
Thermal correction to Energy 0.266519 Eh
Thermal correction to Enthalpy 0.267464 Eh
Thermal correction to Gibbs Free Energy 0.194921 Eh
Sum of electronic and zero-point Energies -1556.174905 Eh
Sum of electronic and thermal Energies -1556.153465 Eh
Sum of electronic and thermal Enthalpies -1556.152521 Eh
Sum of electronic and thermal Free Energies -1556.225064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8271 -2.1764 -4.2197 6.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0511 -142.5840 -133.9223 -34.4840 8.5710 4.3012

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