GENERAL INFO

Title: 000188243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 3 N 2 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: -1816.03182078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1515 -1.1432 -0.5436 7.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2781 -188.7063 -151.0811 16.4365 5.9234 12.1487

JOB |

Energies

Energy Value Units
SCF Done: -1816.03170137 Eh
Zero-point correction 0.273803 Eh
Thermal correction to Energy 0.299606 Eh
Thermal correction to Enthalpy 0.300550 Eh
Thermal correction to Gibbs Free Energy 0.217362 Eh
Sum of electronic and zero-point Energies -1815.757898 Eh
Sum of electronic and thermal Energies -1815.732095 Eh
Sum of electronic and thermal Enthalpies -1815.731151 Eh
Sum of electronic and thermal Free Energies -1815.814339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1967 0.7647 0.6106 7.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3238 -197.3432 -149.0277 -7.6615 8.5476 -4.5518

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