GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p26_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323223
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.167828521 Eh

Spin

S^2

S**2 before annihilation = 2.0324

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4044 -0.0000 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5919 -73.5622 -84.0124 -0.0000 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.167828522 Eh
Zero-point correction 0.168231 Eh
Thermal correction to Energy 0.177642 Eh
Thermal correction to Enthalpy 0.178586 Eh
Thermal correction to Gibbs Free Energy 0.132476 Eh
Sum of electronic and zero-point Energies -537.999597 Eh
Sum of electronic and thermal Energies -537.990187 Eh
Sum of electronic and thermal Enthalpies -537.989242 Eh
Sum of electronic and thermal Free Energies -538.035352 Eh

Spin

S^2

S**2 before annihilation = 2.0324

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4044 -0.0000 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5919 -73.5622 -84.0124 -0.0000 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.322277332 Eh

Energy Value Units
HF -538.3222773 Eh

Spin

S^2

S**2 before annihilation = 2.0291

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5677 -0.0000 1.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4528 -76.0203 -86.8329 -0.0000 0.0001 -0.0001

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