GENERAL INFO

Title: 000096560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 F 3 N 1 O 4
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: -1234.97492602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5648 -1.0427 0.2480 3.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0639 -126.9353 -135.8845 -20.3819 1.6817 1.1034

JOB |

Energies

Energy Value Units
SCF Done: -1234.97490889 Eh
Zero-point correction 0.289642 Eh
Thermal correction to Energy 0.312241 Eh
Thermal correction to Enthalpy 0.313185 Eh
Thermal correction to Gibbs Free Energy 0.234349 Eh
Sum of electronic and zero-point Energies -1234.685267 Eh
Sum of electronic and thermal Energies -1234.662668 Eh
Sum of electronic and thermal Enthalpies -1234.661724 Eh
Sum of electronic and thermal Free Energies -1234.740560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5978 -0.9519 -0.0871 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7700 -125.7705 -135.7163 20.1728 1.1008 -0.5689

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