GENERAL INFO

Title: 000034525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 F 1 N 1 O 2
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: -963.518099030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 -0.6948 -0.6113 0.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4259 -124.5899 -122.4666 3.4360 -4.2290 2.9043

JOB |

Energies

Energy Value Units
SCF Done: -963.518035755 Eh
Zero-point correction 0.332398 Eh
Thermal correction to Energy 0.352767 Eh
Thermal correction to Enthalpy 0.353711 Eh
Thermal correction to Gibbs Free Energy 0.280768 Eh
Sum of electronic and zero-point Energies -963.185638 Eh
Sum of electronic and thermal Energies -963.165269 Eh
Sum of electronic and thermal Enthalpies -963.164324 Eh
Sum of electronic and thermal Free Energies -963.237268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 0.9281 0.0579 0.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3419 -120.5752 -126.4837 -0.2145 5.4705 -1.1842

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