GENERAL INFO

Title: 000059804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 7 F 4 N 1 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: -1292.23482601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6485 0.3835 1.6522 5.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4447 -149.3979 -128.3912 4.2642 -1.3492 0.9060

JOB |

Energies

Energy Value Units
SCF Done: -1292.23481828 Eh
Zero-point correction 0.195979 Eh
Thermal correction to Energy 0.215664 Eh
Thermal correction to Enthalpy 0.216608 Eh
Thermal correction to Gibbs Free Energy 0.145211 Eh
Sum of electronic and zero-point Energies -1292.038839 Eh
Sum of electronic and thermal Energies -1292.019155 Eh
Sum of electronic and thermal Enthalpies -1292.018210 Eh
Sum of electronic and thermal Free Energies -1292.089607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6264 -0.8470 -1.5515 5.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8372 -149.8066 -128.4251 -3.7008 1.8519 1.9747

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