GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_2 q2_p1_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323237
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: 2 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.139836015 Eh

Spin

S^2

S**2 before annihilation = 3.7706

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9121 -0.0343 0.0004 0.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
14.7012 -40.7525 -77.3532 2.7575 -0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.139836015 Eh
Zero-point correction 0.178955 Eh
Thermal correction to Energy 0.188950 Eh
Thermal correction to Enthalpy 0.189894 Eh
Thermal correction to Gibbs Free Energy 0.142302 Eh
Sum of electronic and zero-point Energies -537.960881 Eh
Sum of electronic and thermal Energies -537.950886 Eh
Sum of electronic and thermal Enthalpies -537.949942 Eh
Sum of electronic and thermal Free Energies -537.997534 Eh

Spin

S^2

S**2 before annihilation = 3.7706

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9121 -0.0343 0.0004 0.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
14.7012 -40.7525 -77.3532 2.7575 -0.0012 0.0001

JOB |

Energies



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