GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p414_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323104
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: -536.840845126 Eh

Spin

S^2

S**2 before annihilation = 3.7829

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9370 0.3816 0.0001 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
63.1978 -28.7826 -73.1037 -3.0897 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -536.840845126 Eh
Zero-point correction 0.163609 Eh
Thermal correction to Energy 0.173902 Eh
Thermal correction to Enthalpy 0.174846 Eh
Thermal correction to Gibbs Free Energy 0.126637 Eh
Sum of electronic and zero-point Energies -536.677237 Eh
Sum of electronic and thermal Energies -536.666943 Eh
Sum of electronic and thermal Enthalpies -536.665999 Eh
Sum of electronic and thermal Free Energies -536.714208 Eh

Spin

S^2

S**2 before annihilation = 3.7829

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9370 0.3816 0.0001 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
63.1978 -28.7826 -73.1037 -3.0897 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -536.975120280 Eh

Energy Value Units
HF -536.9751203 Eh

Spin

S^2

S**2 before annihilation = 3.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9228 0.3732 0.0001 0.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
64.2790 -28.8114 -73.3239 -3.0283 -0.0002 -0.0003

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