GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_3 q3_p2_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323229
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: 3 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.543065191 Eh

Spin

S^2

S**2 before annihilation = 2.0901

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 0.4646 -0.0001 0.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
69.3092 -29.6839 -73.9302 2.3185 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.543065191 Eh
Zero-point correction 0.176951 Eh
Thermal correction to Energy 0.187315 Eh
Thermal correction to Enthalpy 0.188259 Eh
Thermal correction to Gibbs Free Energy 0.140189 Eh
Sum of electronic and zero-point Energies -537.366114 Eh
Sum of electronic and thermal Energies -537.355750 Eh
Sum of electronic and thermal Enthalpies -537.354806 Eh
Sum of electronic and thermal Free Energies -537.402876 Eh

Spin

S^2

S**2 before annihilation = 2.0901

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 0.4646 -0.0001 0.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
69.3092 -29.6839 -73.9302 2.3185 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.677327270 Eh

Energy Value Units
HF -537.6773273 Eh

Spin

S^2

S**2 before annihilation = 2.0864

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 0.4893 -0.0001 0.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
70.2998 -29.7837 -74.1438 2.2834 0.0006 0.0001

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