GENERAL INFO

Title: 000063779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40419
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: -1015.34828926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3037 3.2259 1.2765 5.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7492 -135.5980 -121.0163 -7.0958 9.4065 -0.6239

JOB |

Energies

Energy Value Units
SCF Done: -1015.34830650 Eh
Zero-point correction 0.282375 Eh
Thermal correction to Energy 0.301804 Eh
Thermal correction to Enthalpy 0.302748 Eh
Thermal correction to Gibbs Free Energy 0.232620 Eh
Sum of electronic and zero-point Energies -1015.065932 Eh
Sum of electronic and thermal Energies -1015.046503 Eh
Sum of electronic and thermal Enthalpies -1015.045559 Eh
Sum of electronic and thermal Free Energies -1015.115687 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3729 3.0145 -1.5325 5.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3399 -135.2753 -121.2842 9.0500 8.4458 2.1094

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