GENERAL INFO

Title: 000158743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 F 6 N 5
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: -1524.22666558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7098 -0.6944 0.0515 1.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1459 -175.4105 -161.5737 15.2183 -1.7218 3.5117

JOB |

Energies

Energy Value Units
SCF Done: -1524.22663035 Eh
Zero-point correction 0.233438 Eh
Thermal correction to Energy 0.258777 Eh
Thermal correction to Enthalpy 0.259721 Eh
Thermal correction to Gibbs Free Energy 0.170807 Eh
Sum of electronic and zero-point Energies -1523.993192 Eh
Sum of electronic and thermal Energies -1523.967854 Eh
Sum of electronic and thermal Enthalpies -1523.966910 Eh
Sum of electronic and thermal Free Energies -1524.055823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6695 0.7540 -0.2294 1.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9480 -177.2720 -160.9966 14.6733 -2.2140 1.0550

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