GENERAL INFO

Title: 000293515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12F6N2O2
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: -1398.13396317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0152 -1.8316 4.4642 5.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0781 -142.7332 -138.1255 -14.3026 1.1139 5.0777

JOB |

Energies

Energy Value Units
SCF Done: -1398.13397199 Eh
Zero-point correction 0.245456 Eh
Thermal correction to Energy 0.267846 Eh
Thermal correction to Enthalpy 0.268790 Eh
Thermal correction to Gibbs Free Energy 0.192595 Eh
Sum of electronic and zero-point Energies -1397.888516 Eh
Sum of electronic and thermal Energies -1397.866126 Eh
Sum of electronic and thermal Enthalpies -1397.865182 Eh
Sum of electronic and thermal Free Energies -1397.941377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9805 -2.0827 4.3688 5.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1465 -143.1487 -137.8156 -14.9089 1.4724 4.8153

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