GENERAL INFO

Title: 000207050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121821
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: -1309.89789757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5360 3.4241 -1.9007 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8598 -123.0116 -141.5712 0.1245 1.5492 -0.3355

JOB |

Energies

Energy Value Units
SCF Done: -1309.89791561 Eh
Zero-point correction 0.280512 Eh
Thermal correction to Energy 0.302685 Eh
Thermal correction to Enthalpy 0.303630 Eh
Thermal correction to Gibbs Free Energy 0.226250 Eh
Sum of electronic and zero-point Energies -1309.617404 Eh
Sum of electronic and thermal Energies -1309.595230 Eh
Sum of electronic and thermal Enthalpies -1309.594286 Eh
Sum of electronic and thermal Free Energies -1309.671666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3922 -2.4983 1.5214 5.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4990 -126.3762 -141.3624 11.4587 -1.1947 2.0254

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