GENERAL INFO

Title: 000293500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12F12N2O4
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: -2375.34102033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9982 1.3723 4.7889 5.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0625 -232.5637 -198.3100 -18.7354 23.6562 -23.0628

JOB |

Energies

Energy Value Units
SCF Done: -2375.34103298 Eh
Zero-point correction 0.302330 Eh
Thermal correction to Energy 0.337131 Eh
Thermal correction to Enthalpy 0.338075 Eh
Thermal correction to Gibbs Free Energy 0.233390 Eh
Sum of electronic and zero-point Energies -2375.038703 Eh
Sum of electronic and thermal Energies -2375.003902 Eh
Sum of electronic and thermal Enthalpies -2375.002958 Eh
Sum of electronic and thermal Free Energies -2375.107643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9926 -1.4970 3.2602 5.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7301 -227.5456 -196.8937 -19.2842 -29.9738 15.8525

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