GENERAL INFO

Title: 000263957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15F3N2O7
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: -1476.47095372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3182 -1.7923 -1.5352 6.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3074 -159.2001 -153.0336 11.4607 -7.6582 3.4206

JOB |

Energies

Energy Value Units
SCF Done: -1476.47102375 Eh
Zero-point correction 0.291773 Eh
Thermal correction to Energy 0.317409 Eh
Thermal correction to Enthalpy 0.318354 Eh
Thermal correction to Gibbs Free Energy 0.232685 Eh
Sum of electronic and zero-point Energies -1476.179251 Eh
Sum of electronic and thermal Energies -1476.153614 Eh
Sum of electronic and thermal Enthalpies -1476.152670 Eh
Sum of electronic and thermal Free Energies -1476.238339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1053 -0.9516 -4.3036 6.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5286 -151.5043 -153.2352 6.0981 -4.1495 0.0361

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