GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p41_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323106
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: -536.841855078 Eh

Spin

S^2

S**2 before annihilation = 3.8316

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9895 0.9718 -0.0005 1.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
62.9927 -28.9032 -73.0929 3.1429 -0.0011 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -536.841855078 Eh
Zero-point correction 0.164383 Eh
Thermal correction to Energy 0.174579 Eh
Thermal correction to Enthalpy 0.175524 Eh
Thermal correction to Gibbs Free Energy 0.127481 Eh
Sum of electronic and zero-point Energies -536.677472 Eh
Sum of electronic and thermal Energies -536.667276 Eh
Sum of electronic and thermal Enthalpies -536.666331 Eh
Sum of electronic and thermal Free Energies -536.714375 Eh

Spin

S^2

S**2 before annihilation = 3.8316

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9895 0.9718 -0.0005 1.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
62.9928 -28.9032 -73.0929 3.1429 -0.0011 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -536.975872247 Eh

Energy Value Units
HF -536.9758722 Eh

Spin

S^2

S**2 before annihilation = 3.8271

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9677 0.9930 -0.0004 1.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
64.1024 -28.9498 -73.3061 3.0953 -0.0010 0.0001

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