GENERAL INFO

Title: 000188177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 F 14 N 2 O 2
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: -2423.37638371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0020 5.8813 5.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4650 -223.6685 -204.6179 8.3297 -0.0033 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -2423.37638078 Eh
Zero-point correction 0.280995 Eh
Thermal correction to Energy 0.316228 Eh
Thermal correction to Enthalpy 0.317172 Eh
Thermal correction to Gibbs Free Energy 0.206662 Eh
Sum of electronic and zero-point Energies -2423.095386 Eh
Sum of electronic and thermal Energies -2423.060153 Eh
Sum of electronic and thermal Enthalpies -2423.059209 Eh
Sum of electronic and thermal Free Energies -2423.169719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.8813 0.0002 5.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.3469 -203.0267 -223.7861 0.0008 8.7343 0.0003

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