GENERAL INFO

Title: 000187319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 9 F 14 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: -2481.27958026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8399 3.1944 -0.6827 3.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.8581 -202.1154 -222.8776 11.5810 -5.1809 -6.3861

JOB |

Energies

Energy Value Units
SCF Done: -2481.27951094 Eh
Zero-point correction 0.273835 Eh
Thermal correction to Energy 0.309249 Eh
Thermal correction to Enthalpy 0.310193 Eh
Thermal correction to Gibbs Free Energy 0.199435 Eh
Sum of electronic and zero-point Energies -2481.005676 Eh
Sum of electronic and thermal Energies -2480.970262 Eh
Sum of electronic and thermal Enthalpies -2480.969318 Eh
Sum of electronic and thermal Free Energies -2481.080076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7591 3.2967 0.3016 3.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.3975 -199.2000 -224.0109 -11.0764 -1.7787 3.9310

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