GENERAL INFO

Title: 000122060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 F 1 N 2 O 15 P 3
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: -2710.69138047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6980 5.7462 0.5224 8.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2132 -199.0222 -227.6464 12.4750 -7.8687 -17.6979

JOB |

Energies

Energy Value Units
SCF Done: -2710.69116449 Eh
Zero-point correction 0.276378 Eh
Thermal correction to Energy 0.308843 Eh
Thermal correction to Enthalpy 0.309787 Eh
Thermal correction to Gibbs Free Energy 0.210417 Eh
Sum of electronic and zero-point Energies -2710.414786 Eh
Sum of electronic and thermal Energies -2710.382321 Eh
Sum of electronic and thermal Enthalpies -2710.381377 Eh
Sum of electronic and thermal Free Energies -2710.480747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7193 6.9978 -3.0641 8.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4898 -176.8245 -235.1022 -16.3029 5.5822 0.7185

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