GENERAL INFO

Title: 000194279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 N 5 O 9 P 2
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: -2120.78167523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2427 1.4324 2.7523 8.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4602 -182.2366 -165.1433 14.4839 14.1374 -17.2099

JOB |

Energies

Energy Value Units
SCF Done: -2120.78158286 Eh
Zero-point correction 0.277718 Eh
Thermal correction to Energy 0.303431 Eh
Thermal correction to Enthalpy 0.304376 Eh
Thermal correction to Gibbs Free Energy 0.221945 Eh
Sum of electronic and zero-point Energies -2120.503864 Eh
Sum of electronic and thermal Energies -2120.478151 Eh
Sum of electronic and thermal Enthalpies -2120.477207 Eh
Sum of electronic and thermal Free Energies -2120.559638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0571 5.8938 2.4784 8.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3781 -182.3047 -171.2748 -17.4746 -22.4634 1.3417

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