GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p41_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323175
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: -537.912604929 Eh

Spin

S^2

S**2 before annihilation = 1.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8736 1.2872 -0.0000 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1327 -56.2142 -80.1262 2.9841 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.912604929 Eh
Zero-point correction 0.168410 Eh
Thermal correction to Energy 0.177945 Eh
Thermal correction to Enthalpy 0.178889 Eh
Thermal correction to Gibbs Free Energy 0.132862 Eh
Sum of electronic and zero-point Energies -537.744195 Eh
Sum of electronic and thermal Energies -537.734660 Eh
Sum of electronic and thermal Enthalpies -537.733716 Eh
Sum of electronic and thermal Free Energies -537.779743 Eh

Spin

S^2

S**2 before annihilation = 1.7721

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8737 1.2872 -0.0000 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1326 -56.2142 -80.1262 2.9841 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.056481847 Eh

Energy Value Units
HF -538.0564818 Eh

Spin

S^2

S**2 before annihilation = 1.7717

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9049 1.3313 -0.0000 1.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9197 -57.2348 -81.7263 3.1260 0.0000 -0.0000

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