GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p28_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323118
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: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.841067490 Eh

Spin

S^2

S**2 before annihilation = 3.8425

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6863 0.6809 0.0001 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
61.1024 -29.0423 -73.0941 5.0329 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -536.841067490 Eh
Zero-point correction 0.164060 Eh
Thermal correction to Energy 0.174304 Eh
Thermal correction to Enthalpy 0.175248 Eh
Thermal correction to Gibbs Free Energy 0.127148 Eh
Sum of electronic and zero-point Energies -536.677007 Eh
Sum of electronic and thermal Energies -536.666764 Eh
Sum of electronic and thermal Enthalpies -536.665819 Eh
Sum of electronic and thermal Free Energies -536.713919 Eh

Spin

S^2

S**2 before annihilation = 3.8425

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6863 0.6809 0.0001 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
61.1024 -29.0423 -73.0941 5.0329 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -536.975252694 Eh

Energy Value Units
HF -536.9752527 Eh

Spin

S^2

S**2 before annihilation = 3.8385

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7021 0.6418 0.0001 0.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
62.3098 -29.0805 -73.3080 4.9543 0.0001 -0.0000

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