GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p211_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323183
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.898900514 Eh

Spin

S^2

S**2 before annihilation = 0.7744

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9872 0.0417 -0.0006 1.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2122 -57.1661 -81.4409 -0.4613 -0.0022 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -537.898900514 Eh
Zero-point correction 0.165698 Eh
Thermal correction to Energy 0.175965 Eh
Thermal correction to Enthalpy 0.176909 Eh
Thermal correction to Gibbs Free Energy 0.129533 Eh
Sum of electronic and zero-point Energies -537.733203 Eh
Sum of electronic and thermal Energies -537.722936 Eh
Sum of electronic and thermal Enthalpies -537.721991 Eh
Sum of electronic and thermal Free Energies -537.769368 Eh

Spin

S^2

S**2 before annihilation = 0.7744

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9872 0.0416 -0.0006 1.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2122 -57.1661 -81.4409 -0.4613 -0.0022 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -538.045756713 Eh

Energy Value Units
HF -538.0457567 Eh

Spin

S^2

S**2 before annihilation = 0.7743

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9753 0.0483 -0.0006 1.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0012 -58.3284 -82.9353 -0.4374 -0.0024 0.0005

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