GENERAL INFO

Title: 000097658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 1 N 1 O 3
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: -879.293574896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2642 0.1528 -0.0028 2.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2711 -112.3275 -93.2855 -10.3609 -0.0022 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -879.293579480 Eh
Zero-point correction 0.179871 Eh
Thermal correction to Energy 0.193786 Eh
Thermal correction to Enthalpy 0.194730 Eh
Thermal correction to Gibbs Free Energy 0.137231 Eh
Sum of electronic and zero-point Energies -879.113708 Eh
Sum of electronic and thermal Energies -879.099794 Eh
Sum of electronic and thermal Enthalpies -879.098850 Eh
Sum of electronic and thermal Free Energies -879.156349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2654 -0.1332 -0.0026 2.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0129 -112.5180 -93.2856 -10.4918 -0.0106 -0.0196

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