GENERAL INFO

Title: 000154780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97425
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: -653.961429546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8068 1.9788 0.0000 2.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0844 -75.2838 -90.3070 -1.6784 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -653.961431555 Eh
Zero-point correction 0.170847 Eh
Thermal correction to Energy 0.181251 Eh
Thermal correction to Enthalpy 0.182195 Eh
Thermal correction to Gibbs Free Energy 0.134695 Eh
Sum of electronic and zero-point Energies -653.790584 Eh
Sum of electronic and thermal Energies -653.780181 Eh
Sum of electronic and thermal Enthalpies -653.779236 Eh
Sum of electronic and thermal Free Energies -653.826737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8178 1.9686 0.0000 2.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8724 -75.2405 -90.3070 -1.5040 0.0001 -0.0001

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