GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p26_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323191
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: -537.907949219 Eh

Spin

S^2

S**2 before annihilation = 1.7733

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4205 0.0001 1.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9889 -59.3253 -80.1517 -0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.907949219 Eh
Zero-point correction 0.168088 Eh
Thermal correction to Energy 0.177703 Eh
Thermal correction to Enthalpy 0.178647 Eh
Thermal correction to Gibbs Free Energy 0.132477 Eh
Sum of electronic and zero-point Energies -537.739861 Eh
Sum of electronic and thermal Energies -537.730246 Eh
Sum of electronic and thermal Enthalpies -537.729302 Eh
Sum of electronic and thermal Free Energies -537.775472 Eh

Spin

S^2

S**2 before annihilation = 1.7733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4206 0.0001 1.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9888 -59.3253 -80.1517 -0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.052122322 Eh

Energy Value Units
HF -538.0521223 Eh

Spin

S^2

S**2 before annihilation = 1.7733

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5053 0.0001 1.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3775 -60.6025 -81.7629 -0.0000 0.0000 -0.0001

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