GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p17_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323165
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.908648311 Eh

Spin

S^2

S**2 before annihilation = 1.7823

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -1.0719 -0.0001 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4855 -53.2929 -80.1409 0.0000 -0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -537.908648311 Eh
Zero-point correction 0.167680 Eh
Thermal correction to Energy 0.177314 Eh
Thermal correction to Enthalpy 0.178258 Eh
Thermal correction to Gibbs Free Energy 0.132123 Eh
Sum of electronic and zero-point Energies -537.740968 Eh
Sum of electronic and thermal Energies -537.731334 Eh
Sum of electronic and thermal Enthalpies -537.730390 Eh
Sum of electronic and thermal Free Energies -537.776525 Eh

Spin

S^2

S**2 before annihilation = 1.7823

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -1.0719 -0.0001 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4855 -53.2930 -80.1409 0.0000 -0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -538.052793292 Eh

Energy Value Units
HF -538.0527933 Eh

Spin

S^2

S**2 before annihilation = 1.7816

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -1.0897 -0.0001 1.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6524 -54.1300 -81.7336 0.0000 -0.0000 -0.0004

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