GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p411_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323100
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.841238692 Eh

Spin

S^2

S**2 before annihilation = 3.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
76.0474 -32.6843 -73.1052 0.0000 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -536.841238692 Eh
Zero-point correction 0.162797 Eh
Thermal correction to Energy 0.173471 Eh
Thermal correction to Enthalpy 0.174416 Eh
Thermal correction to Gibbs Free Energy 0.125212 Eh
Sum of electronic and zero-point Energies -536.678442 Eh
Sum of electronic and thermal Energies -536.667767 Eh
Sum of electronic and thermal Enthalpies -536.666823 Eh
Sum of electronic and thermal Free Energies -536.716026 Eh

Spin

S^2

S**2 before annihilation = 3.7834

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
76.0474 -32.6843 -73.1053 0.0000 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -536.975351466 Eh

Energy Value Units
HF -536.9753515 Eh

Spin

S^2

S**2 before annihilation = 3.7836

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
76.9772 -32.7424 -73.3307 0.0000 0.0003 0.0000

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