GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p21_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323108
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: -536.837478336 Eh

Spin

S^2

S**2 before annihilation = 3.7716

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9901 0.2894 0.0002 1.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
72.6937 -29.4846 -74.3227 1.5904 0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -536.837478336 Eh
Zero-point correction 0.161291 Eh
Thermal correction to Energy 0.171566 Eh
Thermal correction to Enthalpy 0.172510 Eh
Thermal correction to Gibbs Free Energy 0.124572 Eh
Sum of electronic and zero-point Energies -536.676187 Eh
Sum of electronic and thermal Energies -536.665912 Eh
Sum of electronic and thermal Enthalpies -536.664968 Eh
Sum of electronic and thermal Free Energies -536.712906 Eh

Spin

S^2

S**2 before annihilation = 3.7716

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9901 0.2894 0.0002 1.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
72.6937 -29.4846 -74.3227 1.5904 0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -536.973691837 Eh

Energy Value Units
HF -536.9736918 Eh

Spin

S^2

S**2 before annihilation = 3.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0743 0.2537 0.0002 1.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
73.3916 -29.5658 -74.4710 1.4552 0.0003 -0.0009

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