GENERAL INFO

Title: 000063784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 1 N 2 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: -1015.34003850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0942 3.2612 1.2374 5.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9522 -135.3972 -120.7600 -7.7456 11.1875 -0.1544

JOB |

Energies

Energy Value Units
SCF Done: -1015.34005572 Eh
Zero-point correction 0.282651 Eh
Thermal correction to Energy 0.302023 Eh
Thermal correction to Enthalpy 0.302967 Eh
Thermal correction to Gibbs Free Energy 0.233386 Eh
Sum of electronic and zero-point Energies -1015.057405 Eh
Sum of electronic and thermal Energies -1015.038033 Eh
Sum of electronic and thermal Enthalpies -1015.037088 Eh
Sum of electronic and thermal Free Energies -1015.106669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1292 3.2051 -1.2676 5.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4865 -135.3778 -121.1163 8.4945 10.6100 0.6292

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