GENERAL INFO

Title: /Anthracen/Anthracen/Charge_0 q0_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323257
Program: Gaussian 09 EM64L-G09RevE.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H10
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -539.479673327 Eh

Spin

S^2

S**2 before annihilation = 2.0212

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5201 -70.6063 -85.7511 0.0782 0.0539 -0.0407

JOB |

Energies

Energy Value Units
SCF Done: -539.479673327 Eh
Zero-point correction 0.190515 Eh
Thermal correction to Energy 0.200367 Eh
Thermal correction to Enthalpy 0.201311 Eh
Thermal correction to Gibbs Free Energy 0.155045 Eh
Sum of electronic and zero-point Energies -539.289158 Eh
Sum of electronic and thermal Energies -539.279307 Eh
Sum of electronic and thermal Enthalpies -539.278362 Eh
Sum of electronic and thermal Free Energies -539.324629 Eh

Spin

S^2

S**2 before annihilation = 2.0212

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5199 -70.6063 -85.7511 0.0782 0.0539 -0.0407

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