GENERAL INFO

Title: 000154781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 1 N 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: -653.963800614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1068 -0.0788 0.0000 0.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0597 -84.4360 -90.3121 5.6201 -0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -653.963779052 Eh
Zero-point correction 0.171100 Eh
Thermal correction to Energy 0.181506 Eh
Thermal correction to Enthalpy 0.182450 Eh
Thermal correction to Gibbs Free Energy 0.135031 Eh
Sum of electronic and zero-point Energies -653.792679 Eh
Sum of electronic and thermal Energies -653.782273 Eh
Sum of electronic and thermal Enthalpies -653.781329 Eh
Sum of electronic and thermal Free Energies -653.828748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1088 -0.0759 0.0000 0.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3722 -84.1113 -90.3124 6.0777 -0.0008 -0.0002

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