GENERAL INFO

Title: 000090287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 3 N 3 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: -1266.83369680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7411 -1.5045 0.0220 7.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6850 -124.4745 -141.6221 31.2494 2.1932 1.5929

JOB |

Energies

Energy Value Units
SCF Done: -1266.83369935 Eh
Zero-point correction 0.253834 Eh
Thermal correction to Energy 0.275310 Eh
Thermal correction to Enthalpy 0.276255 Eh
Thermal correction to Gibbs Free Energy 0.197634 Eh
Sum of electronic and zero-point Energies -1266.579866 Eh
Sum of electronic and thermal Energies -1266.558389 Eh
Sum of electronic and thermal Enthalpies -1266.557445 Eh
Sum of electronic and thermal Free Energies -1266.636066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7136 1.6338 0.1332 7.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5575 -123.4604 -141.7550 30.3688 1.6056 0.1318

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