GENERAL INFO

Title: 000280922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16F4
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: -1398.02939370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0089 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9930 -180.7218 -158.8658 0.3927 -0.0009 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1398.02939182 Eh
Zero-point correction 0.336058 Eh
Thermal correction to Energy 0.360671 Eh
Thermal correction to Enthalpy 0.361616 Eh
Thermal correction to Gibbs Free Energy 0.279382 Eh
Sum of electronic and zero-point Energies -1397.693334 Eh
Sum of electronic and thermal Energies -1397.668720 Eh
Sum of electronic and thermal Enthalpies -1397.667776 Eh
Sum of electronic and thermal Free Energies -1397.750010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0089 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9996 -180.7152 -158.8658 0.0415 0.0010 0.0000

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