GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p114_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323093
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: -536.871381867 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1100 0.0001 -0.0001 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
57.7664 -22.6582 -74.3172 -0.0005 0.0002 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -536.871381867 Eh
Zero-point correction 0.163570 Eh
Thermal correction to Energy 0.173776 Eh
Thermal correction to Enthalpy 0.174721 Eh
Thermal correction to Gibbs Free Energy 0.127409 Eh
Sum of electronic and zero-point Energies -536.707812 Eh
Sum of electronic and thermal Energies -536.697605 Eh
Sum of electronic and thermal Enthalpies -536.696661 Eh
Sum of electronic and thermal Free Energies -536.743973 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1100 0.0001 -0.0001 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
57.7664 -22.6582 -74.3172 -0.0005 0.0002 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -537.008380400 Eh

Energy Value Units
HF -537.0083804 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1353 0.0001 -0.0001 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
58.8381 -22.8218 -74.4920 -0.0005 0.0002 -0.0013

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