GENERAL INFO

Title: 000297542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F5N2
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: -1146.24065842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0907 -3.3820 -0.0977 5.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2883 -114.9305 -119.7959 2.1451 1.3009 -0.2854

JOB |

Energies

Energy Value Units
SCF Done: -1146.24065791 Eh
Zero-point correction 0.201186 Eh
Thermal correction to Energy 0.220262 Eh
Thermal correction to Enthalpy 0.221207 Eh
Thermal correction to Gibbs Free Energy 0.151585 Eh
Sum of electronic and zero-point Energies -1146.039471 Eh
Sum of electronic and thermal Energies -1146.020395 Eh
Sum of electronic and thermal Enthalpies -1146.019451 Eh
Sum of electronic and thermal Free Energies -1146.089072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1668 3.2810 0.2288 5.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1908 -115.1615 -119.7475 2.7923 -1.2569 0.6180

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