GENERAL INFO

Title: /Anthracen/Anthracen/Charge_3 q3_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323252
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H10
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.244087383 Eh

Spin

S^2

S**2 before annihilation = 0.7739

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
67.2550 -27.0275 -74.7882 -0.0000 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.244087383 Eh
Zero-point correction 0.188515 Eh
Thermal correction to Energy 0.198636 Eh
Thermal correction to Enthalpy 0.199581 Eh
Thermal correction to Gibbs Free Energy 0.152286 Eh
Sum of electronic and zero-point Energies -538.055573 Eh
Sum of electronic and thermal Energies -538.045451 Eh
Sum of electronic and thermal Enthalpies -538.044507 Eh
Sum of electronic and thermal Free Energies -538.091801 Eh

Spin

S^2

S**2 before annihilation = 0.7739

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
67.2549 -27.0275 -74.7882 -0.0000 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.378931475 Eh

Energy Value Units
HF -538.3789315 Eh

Spin

S^2

S**2 before annihilation = 0.7742

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
68.1303 -27.1236 -74.9982 -0.0000 0.0002 0.0001

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