GENERAL INFO

Title: 000278030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9F3N2O2
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: -1135.21334923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4978 -3.3303 -1.9374 5.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3216 -127.3559 -130.4081 -8.8821 5.1042 1.5555

JOB |

Energies

Energy Value Units
SCF Done: -1135.21332535 Eh
Zero-point correction 0.213481 Eh
Thermal correction to Energy 0.231147 Eh
Thermal correction to Enthalpy 0.232092 Eh
Thermal correction to Gibbs Free Energy 0.165473 Eh
Sum of electronic and zero-point Energies -1134.999844 Eh
Sum of electronic and thermal Energies -1134.982178 Eh
Sum of electronic and thermal Enthalpies -1134.981234 Eh
Sum of electronic and thermal Free Energies -1135.047852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5996 3.2357 -1.8570 5.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8931 -127.4131 -130.3490 -9.6403 -4.7253 -1.8675

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