GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p413_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323170
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.912363833 Eh

Spin

S^2

S**2 before annihilation = 3.7804

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 0.0423 -0.0000 0.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5975 -59.0226 -80.1322 -2.0317 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.912363833 Eh
Zero-point correction 0.168983 Eh
Thermal correction to Energy 0.178444 Eh
Thermal correction to Enthalpy 0.179388 Eh
Thermal correction to Gibbs Free Energy 0.132805 Eh
Sum of electronic and zero-point Energies -537.743381 Eh
Sum of electronic and thermal Energies -537.733920 Eh
Sum of electronic and thermal Enthalpies -537.732976 Eh
Sum of electronic and thermal Free Energies -537.779559 Eh

Spin

S^2

S**2 before annihilation = 3.7804

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 0.0423 -0.0000 0.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5975 -59.0226 -80.1322 -2.0318 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.056075656 Eh

Energy Value Units
HF -538.0560757 Eh

Spin

S^2

S**2 before annihilation = 3.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0354 0.0414 -0.0000 0.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0034 -60.2609 -81.7426 -2.1245 0.0000 0.0000

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