GENERAL INFO

Title: 000188512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 F 10 N 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: -2444.75084294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4785 -4.6769 0.9837 4.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0589 -290.3518 -243.8866 4.1346 11.4729 -8.3799

JOB |

Energies

Energy Value Units
SCF Done: -2444.75077717 Eh
Zero-point correction 0.401006 Eh
Thermal correction to Energy 0.440880 Eh
Thermal correction to Enthalpy 0.441824 Eh
Thermal correction to Gibbs Free Energy 0.322071 Eh
Sum of electronic and zero-point Energies -2444.349771 Eh
Sum of electronic and thermal Energies -2444.309897 Eh
Sum of electronic and thermal Enthalpies -2444.308953 Eh
Sum of electronic and thermal Free Energies -2444.428706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1488 -1.8355 1.5771 4.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.8065 -248.2001 -239.8754 6.3050 1.9491 9.8253

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