GENERAL INFO

Title: 000180993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 F 2 O 5
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: -1499.26097452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7011 0.0255 -1.9021 3.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3969 -161.5766 -177.6560 5.3920 -5.0600 1.0570

JOB |

Energies

Energy Value Units
SCF Done: -1499.26088387 Eh
Zero-point correction 0.360543 Eh
Thermal correction to Energy 0.387279 Eh
Thermal correction to Enthalpy 0.388224 Eh
Thermal correction to Gibbs Free Energy 0.298892 Eh
Sum of electronic and zero-point Energies -1498.900341 Eh
Sum of electronic and thermal Energies -1498.873604 Eh
Sum of electronic and thermal Enthalpies -1498.872660 Eh
Sum of electronic and thermal Free Energies -1498.961992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8765 -0.2940 -1.5978 3.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1168 -162.3023 -176.0970 6.2360 5.3771 -2.0695

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