GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p211_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323148
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.476777093 Eh

Spin

S^2

S**2 before annihilation = 2.0483

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1934 0.0333 0.0001 0.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0964 -44.8028 -76.5201 2.2018 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.476777093 Eh
Zero-point correction 0.168039 Eh
Thermal correction to Energy 0.177798 Eh
Thermal correction to Enthalpy 0.178742 Eh
Thermal correction to Gibbs Free Energy 0.131837 Eh
Sum of electronic and zero-point Energies -537.308738 Eh
Sum of electronic and thermal Energies -537.298980 Eh
Sum of electronic and thermal Enthalpies -537.298035 Eh
Sum of electronic and thermal Free Energies -537.344940 Eh

Spin

S^2

S**2 before annihilation = 2.0483

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1934 0.0333 0.0001 0.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0964 -44.8028 -76.5201 2.2018 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.614625085 Eh

Energy Value Units
HF -537.6146251 Eh

Spin

S^2

S**2 before annihilation = 2.0430

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 0.0303 0.0001 0.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
24.6151 -45.3758 -77.3203 2.2198 0.0002 0.0001

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