GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p27_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323120
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: -536.841208236 Eh

Spin

S^2

S**2 before annihilation = 3.8607

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8593 0.9821 -0.0003 1.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
61.0287 -28.8072 -73.0917 -0.7405 0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -536.841208236 Eh
Zero-point correction 0.164193 Eh
Thermal correction to Energy 0.174395 Eh
Thermal correction to Enthalpy 0.175339 Eh
Thermal correction to Gibbs Free Energy 0.127317 Eh
Sum of electronic and zero-point Energies -536.677015 Eh
Sum of electronic and thermal Energies -536.666813 Eh
Sum of electronic and thermal Enthalpies -536.665869 Eh
Sum of electronic and thermal Free Energies -536.713891 Eh

Spin

S^2

S**2 before annihilation = 3.8607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8593 0.9821 -0.0003 1.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
61.0287 -28.8071 -73.0917 -0.7405 0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -536.975221403 Eh

Energy Value Units
HF -536.9752214 Eh

Spin

S^2

S**2 before annihilation = 3.8551

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8451 1.0016 -0.0003 1.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
62.1651 -28.8443 -73.3052 -0.7347 0.0012 0.0003

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