GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p27_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323121
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: -536.866738231 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2641 -0.2739 -0.0016 3.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
63.8882 -26.5520 -74.3829 -5.6000 0.0061 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -536.866738231 Eh
Zero-point correction 0.162851 Eh
Thermal correction to Energy 0.172750 Eh
Thermal correction to Enthalpy 0.173694 Eh
Thermal correction to Gibbs Free Energy 0.126961 Eh
Sum of electronic and zero-point Energies -536.703888 Eh
Sum of electronic and thermal Energies -536.693989 Eh
Sum of electronic and thermal Enthalpies -536.693044 Eh
Sum of electronic and thermal Free Energies -536.739777 Eh

Spin

S^2

S**2 before annihilation = 0.7776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2641 -0.2739 -0.0016 3.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
63.8882 -26.5520 -74.3829 -5.6000 0.0061 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -537.003828331 Eh

Energy Value Units
HF -537.0038283 Eh

Spin

S^2

S**2 before annihilation = 0.7748

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2115 -0.2881 -0.0015 3.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
64.8071 -26.6503 -74.5284 -5.5870 0.0057 0.0058

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