GENERAL INFO

Title: 000064445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 F 6 N 1 O 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: -1233.26976628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8016 1.7347 0.6726 5.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6732 -123.3484 -122.3981 1.3660 1.2071 -2.5145

JOB |

Energies

Energy Value Units
SCF Done: -1233.26975191 Eh
Zero-point correction 0.291757 Eh
Thermal correction to Energy 0.310532 Eh
Thermal correction to Enthalpy 0.311476 Eh
Thermal correction to Gibbs Free Energy 0.245389 Eh
Sum of electronic and zero-point Energies -1232.977995 Eh
Sum of electronic and thermal Energies -1232.959220 Eh
Sum of electronic and thermal Enthalpies -1232.958276 Eh
Sum of electronic and thermal Free Energies -1233.024362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7789 -1.9194 -0.0524 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0942 -124.9265 -120.9240 -1.5334 -0.6548 -1.6704

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