GENERAL INFO

Title: 000194069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 3 N 2 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: -868.581923784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4061 -1.6330 0.2488 8.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5795 -100.3509 -95.9954 -3.4160 -0.3334 0.2826

JOB |

Energies

Energy Value Units
SCF Done: -868.581933464 Eh
Zero-point correction 0.157659 Eh
Thermal correction to Energy 0.170932 Eh
Thermal correction to Enthalpy 0.171876 Eh
Thermal correction to Gibbs Free Energy 0.117950 Eh
Sum of electronic and zero-point Energies -868.424275 Eh
Sum of electronic and thermal Energies -868.411001 Eh
Sum of electronic and thermal Enthalpies -868.410057 Eh
Sum of electronic and thermal Free Energies -868.463983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3182 -2.0494 -0.0001 8.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4803 -100.8721 -95.9879 2.2425 0.0320 -0.0224

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