GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p24_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323125
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.869491415 Eh

Spin

S^2

S**2 before annihilation = 0.7899

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2029 0.1871 0.0002 2.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
76.1934 -30.7751 -74.3607 -2.6777 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -536.869491415 Eh
Zero-point correction 0.164351 Eh
Thermal correction to Energy 0.174543 Eh
Thermal correction to Enthalpy 0.175487 Eh
Thermal correction to Gibbs Free Energy 0.128244 Eh
Sum of electronic and zero-point Energies -536.705140 Eh
Sum of electronic and thermal Energies -536.694948 Eh
Sum of electronic and thermal Enthalpies -536.694004 Eh
Sum of electronic and thermal Free Energies -536.741247 Eh

Spin

S^2

S**2 before annihilation = 0.7899

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2029 0.1871 0.0002 2.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
76.1934 -30.7751 -74.3607 -2.6777 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.006187474 Eh

Energy Value Units
HF -537.0061875 Eh

Spin

S^2

S**2 before annihilation = 0.7863

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1884 0.1543 0.0002 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
76.9805 -30.8646 -74.4969 -2.7258 0.0008 -0.0002

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