GENERAL INFO

Title: 000156357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 2 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: -1115.71286610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4700 -6.7871 -2.5111 7.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2248 -135.4147 -139.8966 14.9449 8.2483 -3.1109

JOB |

Energies

Energy Value Units
SCF Done: -1115.71289881 Eh
Zero-point correction 0.296762 Eh
Thermal correction to Energy 0.318463 Eh
Thermal correction to Enthalpy 0.319407 Eh
Thermal correction to Gibbs Free Energy 0.242088 Eh
Sum of electronic and zero-point Energies -1115.416137 Eh
Sum of electronic and thermal Energies -1115.394436 Eh
Sum of electronic and thermal Enthalpies -1115.393491 Eh
Sum of electronic and thermal Free Energies -1115.470811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5152 7.0642 -1.5266 7.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7216 -136.9778 -138.8160 16.3069 -6.1528 3.3816

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