GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p411_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323101
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H8
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.852067394 Eh

Spin

S^2

S**2 before annihilation = 0.7953

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0024 0.0000 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
69.2678 -28.9439 -74.3666 -0.0000 -0.0307 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -536.852067394 Eh
Zero-point correction 0.161579 Eh
Thermal correction to Energy 0.171307 Eh
Thermal correction to Enthalpy 0.172251 Eh
Thermal correction to Gibbs Free Energy 0.125687 Eh
Sum of electronic and zero-point Energies -536.690488 Eh
Sum of electronic and thermal Energies -536.680760 Eh
Sum of electronic and thermal Enthalpies -536.679816 Eh
Sum of electronic and thermal Free Energies -536.726381 Eh

Spin

S^2

S**2 before annihilation = 0.7953

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0023 0.0000 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
69.2678 -28.9439 -74.3666 -0.0000 -0.0307 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -536.989288124 Eh

Energy Value Units
HF -536.9892881 Eh

Spin

S^2

S**2 before annihilation = 0.7947

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0025 0.0000 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
70.1100 -29.0458 -74.4824 -0.0000 -0.0280 -0.0000

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