GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p413_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323102
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: -536.840285685 Eh

Spin

S^2

S**2 before annihilation = 3.8351

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4167 0.4388 -0.0003 0.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
73.4041 -32.5838 -73.0895 -1.9512 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -536.840285685 Eh
Zero-point correction 0.163820 Eh
Thermal correction to Energy 0.174225 Eh
Thermal correction to Enthalpy 0.175169 Eh
Thermal correction to Gibbs Free Energy 0.126732 Eh
Sum of electronic and zero-point Energies -536.676466 Eh
Sum of electronic and thermal Energies -536.666060 Eh
Sum of electronic and thermal Enthalpies -536.665116 Eh
Sum of electronic and thermal Free Energies -536.713554 Eh

Spin

S^2

S**2 before annihilation = 3.8351

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4167 0.4388 -0.0003 0.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
73.4042 -32.5838 -73.0895 -1.9512 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -536.974183275 Eh

Energy Value Units
HF -536.9741833 Eh

Spin

S^2

S**2 before annihilation = 3.8318

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3737 0.3992 -0.0003 0.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
74.4963 -32.6740 -73.3105 -1.9152 0.0004 0.0000

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