GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_0 q0_p4_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323246
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.856780126 Eh

Spin

S^2

S**2 before annihilation = 0.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6414 -0.0000 0.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2589 -71.8707 -84.8373 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.856780126 Eh
Zero-point correction 0.181531 Eh
Thermal correction to Energy 0.190954 Eh
Thermal correction to Enthalpy 0.191898 Eh
Thermal correction to Gibbs Free Energy 0.146091 Eh
Sum of electronic and zero-point Energies -538.675249 Eh
Sum of electronic and thermal Energies -538.665826 Eh
Sum of electronic and thermal Enthalpies -538.664882 Eh
Sum of electronic and thermal Free Energies -538.710689 Eh

Spin

S^2

S**2 before annihilation = 0.7668

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6414 -0.0000 0.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2589 -71.8707 -84.8373 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -539.011517819 Eh

Energy Value Units
HF -539.0115178 Eh

Spin

S^2

S**2 before annihilation = 0.7651

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7261 -0.0000 0.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3051 -73.9590 -87.6764 -0.0000 0.0000 0.0000

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