GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p114_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323160
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.899647187 Eh

Spin

S^2

S**2 before annihilation = 3.7689

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0687 -0.0000 -0.0001 2.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3024 -53.1490 -80.1988 -0.0000 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.899647187 Eh
Zero-point correction 0.168510 Eh
Thermal correction to Energy 0.178013 Eh
Thermal correction to Enthalpy 0.178957 Eh
Thermal correction to Gibbs Free Energy 0.132369 Eh
Sum of electronic and zero-point Energies -537.731137 Eh
Sum of electronic and thermal Energies -537.721635 Eh
Sum of electronic and thermal Enthalpies -537.720690 Eh
Sum of electronic and thermal Free Energies -537.767278 Eh

Spin

S^2

S**2 before annihilation = 3.7689

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0687 -0.0000 -0.0001 2.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3024 -53.1490 -80.1988 -0.0000 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.043324313 Eh

Energy Value Units
HF -538.0433243 Eh

Spin

S^2

S**2 before annihilation = 3.7697

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1031 -0.0000 -0.0001 2.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3105 -53.9860 -81.7874 -0.0000 0.0002 -0.0001

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