GENERAL INFO

Title: 000265046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15F3N2O
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: -1139.71168686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3588 -2.7408 0.7506 4.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3937 -121.3645 -135.4784 7.1713 -1.2910 -2.0912

JOB |

Energies

Energy Value Units
SCF Done: -1139.71171021 Eh
Zero-point correction 0.285294 Eh
Thermal correction to Energy 0.305737 Eh
Thermal correction to Enthalpy 0.306682 Eh
Thermal correction to Gibbs Free Energy 0.234521 Eh
Sum of electronic and zero-point Energies -1139.426416 Eh
Sum of electronic and thermal Energies -1139.405973 Eh
Sum of electronic and thermal Enthalpies -1139.405029 Eh
Sum of electronic and thermal Free Energies -1139.477190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2437 -2.8522 0.8390 4.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2303 -122.0322 -135.4138 7.3538 -1.5752 -2.3387

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