GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p18_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323163
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: -537.908492103 Eh

Spin

S^2

S**2 before annihilation = 1.7812

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9579 -53.6838 -80.1400 6.0599 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.908492103 Eh
Zero-point correction 0.167695 Eh
Thermal correction to Energy 0.177328 Eh
Thermal correction to Enthalpy 0.178272 Eh
Thermal correction to Gibbs Free Energy 0.132137 Eh
Sum of electronic and zero-point Energies -537.740797 Eh
Sum of electronic and thermal Energies -537.731164 Eh
Sum of electronic and thermal Enthalpies -537.730220 Eh
Sum of electronic and thermal Free Energies -537.776355 Eh

Spin

S^2

S**2 before annihilation = 1.7812

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9578 -53.6838 -80.1400 6.0599 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.052632888 Eh

Energy Value Units
HF -538.0526329 Eh

Spin

S^2

S**2 before annihilation = 1.7804

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1065 -54.5426 -81.7339 6.3543 -0.0001 0.0000

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