GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p17_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323197
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.167978103 Eh

Spin

S^2

S**2 before annihilation = 2.0265

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.9513 -0.0000 0.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6359 -68.7442 -84.0132 0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.167978103 Eh
Zero-point correction 0.167963 Eh
Thermal correction to Energy 0.177389 Eh
Thermal correction to Enthalpy 0.178333 Eh
Thermal correction to Gibbs Free Energy 0.132252 Eh
Sum of electronic and zero-point Energies -538.000015 Eh
Sum of electronic and thermal Energies -537.990589 Eh
Sum of electronic and thermal Enthalpies -537.989645 Eh
Sum of electronic and thermal Free Energies -538.035727 Eh

Spin

S^2

S**2 before annihilation = 2.0265

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.9513 -0.0000 0.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6360 -68.7442 -84.0132 0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.322328405 Eh

Energy Value Units
HF -538.3223284 Eh

Spin

S^2

S**2 before annihilation = 2.0241

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -1.0213 -0.0000 1.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1648 -70.4334 -86.8096 0.0000 -0.0001 -0.0001

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