GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p214_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323110
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.893168211 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4663 -0.1242 0.0001 2.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
68.6504 -27.1437 -74.2744 -1.9888 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -536.893168211 Eh
Zero-point correction 0.164686 Eh
Thermal correction to Energy 0.174770 Eh
Thermal correction to Enthalpy 0.175714 Eh
Thermal correction to Gibbs Free Energy 0.128789 Eh
Sum of electronic and zero-point Energies -536.728482 Eh
Sum of electronic and thermal Energies -536.718398 Eh
Sum of electronic and thermal Enthalpies -536.717454 Eh
Sum of electronic and thermal Free Energies -536.764379 Eh

Spin

S^2

S**2 before annihilation = 0.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4663 -0.1242 0.0001 2.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
68.6504 -27.1437 -74.2744 -1.9888 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.029818676 Eh

Energy Value Units
HF -537.0298187 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4749 -0.1316 0.0001 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
69.5918 -27.2250 -74.4316 -1.9488 0.0004 -0.0003

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