GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p29_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323185
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: -537.910601262 Eh

Spin

S^2

S**2 before annihilation = 1.7755

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3927 0.0736 0.0000 0.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3785 -59.3403 -80.1471 3.8964 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.910601262 Eh
Zero-point correction 0.168398 Eh
Thermal correction to Energy 0.177928 Eh
Thermal correction to Enthalpy 0.178872 Eh
Thermal correction to Gibbs Free Energy 0.132856 Eh
Sum of electronic and zero-point Energies -537.742203 Eh
Sum of electronic and thermal Energies -537.732673 Eh
Sum of electronic and thermal Enthalpies -537.731729 Eh
Sum of electronic and thermal Free Energies -537.777745 Eh

Spin

S^2

S**2 before annihilation = 1.7755

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3927 0.0737 0.0000 0.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3785 -59.3403 -80.1471 3.8964 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.054625461 Eh

Energy Value Units
HF -538.0546255 Eh

Spin

S^2

S**2 before annihilation = 1.7755

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3783 0.0636 0.0000 0.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7797 -60.6189 -81.7581 4.0712 -0.0001 0.0000

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