GENERAL INFO

Title: 000137261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 3 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: -1007.14654069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5517 -0.5745 -0.0711 3.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9533 -117.0628 -120.2935 13.4925 -11.4173 7.0535

JOB |

Energies

Energy Value Units
SCF Done: -1007.14647441 Eh
Zero-point correction 0.235697 Eh
Thermal correction to Energy 0.252275 Eh
Thermal correction to Enthalpy 0.253219 Eh
Thermal correction to Gibbs Free Energy 0.187317 Eh
Sum of electronic and zero-point Energies -1006.910777 Eh
Sum of electronic and thermal Energies -1006.894199 Eh
Sum of electronic and thermal Enthalpies -1006.893255 Eh
Sum of electronic and thermal Free Energies -1006.959157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5054 -0.8029 -0.1239 3.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3339 -121.3088 -112.0173 -18.4315 0.3354 -0.1744

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