GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p214_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323144
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.472344134 Eh

Spin

S^2

S**2 before annihilation = 2.0776

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0982 0.3773 0.0000 1.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
13.4571 -41.4470 -76.5093 -0.5941 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.472344134 Eh
Zero-point correction 0.167601 Eh
Thermal correction to Energy 0.177417 Eh
Thermal correction to Enthalpy 0.178361 Eh
Thermal correction to Gibbs Free Energy 0.131393 Eh
Sum of electronic and zero-point Energies -537.304743 Eh
Sum of electronic and thermal Energies -537.294927 Eh
Sum of electronic and thermal Enthalpies -537.293983 Eh
Sum of electronic and thermal Free Energies -537.340951 Eh

Spin

S^2

S**2 before annihilation = 2.0776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0982 0.3773 0.0000 1.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
13.4571 -41.4470 -76.5093 -0.5941 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.610464249 Eh

Energy Value Units
HF -537.6104642 Eh

Spin

S^2

S**2 before annihilation = 2.0710

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0936 0.3797 0.0000 1.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
13.8975 -41.9381 -77.3069 -0.6071 0.0000 -0.0000

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