GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p17_m4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323096
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: -536.840363206 Eh

Spin

S^2

S**2 before annihilation = 3.8329

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6437 -0.0009 0.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
50.1841 -24.7063 -73.0936 0.0000 0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -536.840363206 Eh
Zero-point correction 0.164406 Eh
Thermal correction to Energy 0.174541 Eh
Thermal correction to Enthalpy 0.175485 Eh
Thermal correction to Gibbs Free Energy 0.127591 Eh
Sum of electronic and zero-point Energies -536.675957 Eh
Sum of electronic and thermal Energies -536.665823 Eh
Sum of electronic and thermal Enthalpies -536.664878 Eh
Sum of electronic and thermal Free Energies -536.712772 Eh

Spin

S^2

S**2 before annihilation = 3.8329

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.6437 -0.0009 0.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
50.1841 -24.7063 -73.0936 0.0000 0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -536.974661553 Eh

Energy Value Units
HF -536.9746616 Eh

Spin

S^2

S**2 before annihilation = 3.8288

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6669 -0.0008 0.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
51.4266 -24.7142 -73.3023 0.0000 0.0001 -0.0008

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