GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p26_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323122
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: -536.843534542 Eh

Spin

S^2

S**2 before annihilation = 3.8741

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.7577 -0.0002 1.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
70.0569 -32.1717 -73.0782 -0.0000 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -536.843534542 Eh
Zero-point correction 0.163647 Eh
Thermal correction to Energy 0.173934 Eh
Thermal correction to Enthalpy 0.174879 Eh
Thermal correction to Gibbs Free Energy 0.126746 Eh
Sum of electronic and zero-point Energies -536.679888 Eh
Sum of electronic and thermal Energies -536.669600 Eh
Sum of electronic and thermal Enthalpies -536.668656 Eh
Sum of electronic and thermal Free Energies -536.716789 Eh

Spin

S^2

S**2 before annihilation = 3.8741

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7577 -0.0002 1.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
70.0569 -32.1717 -73.0782 0.0000 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -536.977180381 Eh

Energy Value Units
HF -536.9771804 Eh

Spin

S^2

S**2 before annihilation = 3.8716

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7471 -0.0002 1.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
71.1517 -32.1918 -73.2825 0.0000 0.0006 0.0004

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