GENERAL INFO

Title: /Anthracen/Anthracen/Charge_1 q1_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323255
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: 1 4

JOB |

Energies

Energy Value Units
SCF Done: -539.187230268 Eh

Spin

S^2

S**2 before annihilation = 3.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7487 1.3123 -0.0534 18.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
40.7257 -47.1964 -81.8775 8.4395 0.3477 -0.0604

JOB |

Energies

Energy Value Units
SCF Done: -539.187230268 Eh
Zero-point correction 0.188623 Eh
Thermal correction to Energy 0.199044 Eh
Thermal correction to Enthalpy 0.199988 Eh
Thermal correction to Gibbs Free Energy 0.151742 Eh
Sum of electronic and zero-point Energies -538.998607 Eh
Sum of electronic and thermal Energies -538.988186 Eh
Sum of electronic and thermal Enthalpies -538.987242 Eh
Sum of electronic and thermal Free Energies -539.035488 Eh

Spin

S^2

S**2 before annihilation = 3.7801

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7487 1.3123 -0.0534 18.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
40.7259 -47.1965 -81.8775 8.4397 0.3477 -0.0604

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