GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_1 q1_p4_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323239
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H9
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.606028436 Eh

Spin

S^2

S**2 before annihilation = 2.0224

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7380 -0.0000 0.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9259 -57.0126 -80.9697 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.606028436 Eh
Zero-point correction 0.181882 Eh
Thermal correction to Energy 0.191389 Eh
Thermal correction to Enthalpy 0.192333 Eh
Thermal correction to Gibbs Free Energy 0.145932 Eh
Sum of electronic and zero-point Energies -538.424147 Eh
Sum of electronic and thermal Energies -538.414639 Eh
Sum of electronic and thermal Enthalpies -538.413695 Eh
Sum of electronic and thermal Free Energies -538.460096 Eh

Spin

S^2

S**2 before annihilation = 2.0224

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7380 -0.0000 0.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9258 -57.0126 -80.9697 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.750272853 Eh

Energy Value Units
HF -538.7502729 Eh

Spin

S^2

S**2 before annihilation = 2.0223

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7744 -0.0000 0.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4748 -58.0816 -82.5782 -0.0000 -0.0000 -0.0000

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