GENERAL INFO

Title: 000027837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1309.89991046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4441 6.9594 -0.0053 11.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8126 -121.1066 -147.7735 10.5360 0.5717 -2.3910

JOB |

Energies

Energy Value Units
SCF Done: -1309.89992116 Eh
Zero-point correction 0.280348 Eh
Thermal correction to Energy 0.302645 Eh
Thermal correction to Enthalpy 0.303589 Eh
Thermal correction to Gibbs Free Energy 0.226561 Eh
Sum of electronic and zero-point Energies -1309.619573 Eh
Sum of electronic and thermal Energies -1309.597277 Eh
Sum of electronic and thermal Enthalpies -1309.596332 Eh
Sum of electronic and thermal Free Energies -1309.673361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0467 6.0555 -0.0493 11.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3055 -118.8689 -147.8573 -8.1515 0.0214 0.0072

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