GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_2 q2_p4_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323234
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.175358125 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.8016 -0.0001 0.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4806 -42.1436 -77.3580 0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.175358125 Eh
Zero-point correction 0.181224 Eh
Thermal correction to Energy 0.190979 Eh
Thermal correction to Enthalpy 0.191924 Eh
Thermal correction to Gibbs Free Energy 0.145395 Eh
Sum of electronic and zero-point Energies -537.994134 Eh
Sum of electronic and thermal Energies -537.984379 Eh
Sum of electronic and thermal Enthalpies -537.983435 Eh
Sum of electronic and thermal Free Energies -538.029963 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8016 -0.0001 0.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4806 -42.1436 -77.3580 0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.313780811 Eh

Energy Value Units
HF -538.3137808 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.8122 -0.0001 0.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
21.9095 -42.6643 -78.1539 0.0000 -0.0001 -0.0001

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