GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_2 q2_p4_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323233
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H9
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.140849181 Eh

Spin

S^2

S**2 before annihilation = 3.7817

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.3179 -0.0000 0.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
25.1769 -43.6165 -77.3319 -0.0000 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.140849181 Eh
Zero-point correction 0.178494 Eh
Thermal correction to Energy 0.188681 Eh
Thermal correction to Enthalpy 0.189625 Eh
Thermal correction to Gibbs Free Energy 0.141654 Eh
Sum of electronic and zero-point Energies -537.962355 Eh
Sum of electronic and thermal Energies -537.952168 Eh
Sum of electronic and thermal Enthalpies -537.951224 Eh
Sum of electronic and thermal Free Energies -537.999195 Eh

Spin

S^2

S**2 before annihilation = 3.7817

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3179 -0.0000 0.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
25.1769 -43.6165 -77.3319 -0.0000 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.278547088 Eh

Energy Value Units
HF -538.2785471 Eh

Spin

S^2

S**2 before annihilation = 3.7813

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3492 -0.0000 0.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
25.5775 -44.0992 -78.1141 -0.0000 -0.0002 -0.0001

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