GENERAL INFO

Title: /Fluorene Fluorene_0_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432587
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C13H10
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -501.186707404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5132 -0.1767 0.7124 0.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3246 -67.2426 -70.5445 1.7640 6.6120 -5.5451

JOB |

Energies

Energy Value Units
SCF Done: -501.186707404 Eh
Zero-point correction 0.185388 Eh
Thermal correction to Energy 0.194455 Eh
Thermal correction to Enthalpy 0.195399 Eh
Thermal correction to Gibbs Free Energy 0.151160 Eh
Sum of electronic and zero-point Energies -501.001320 Eh
Sum of electronic and thermal Energies -500.992253 Eh
Sum of electronic and thermal Enthalpies -500.991309 Eh
Sum of electronic and thermal Free Energies -501.035548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5132 -0.1767 0.7124 0.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3246 -67.2426 -70.5445 1.7641 6.6120 -5.5450

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