GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p413_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323103
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: -536.874532542 Eh

Spin

S^2

S**2 before annihilation = 0.7829

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8722 -1.1346 -0.0001 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
74.6696 -30.0131 -74.3587 2.1859 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -536.874532542 Eh
Zero-point correction 0.164232 Eh
Thermal correction to Energy 0.174438 Eh
Thermal correction to Enthalpy 0.175382 Eh
Thermal correction to Gibbs Free Energy 0.128108 Eh
Sum of electronic and zero-point Energies -536.710300 Eh
Sum of electronic and thermal Energies -536.700095 Eh
Sum of electronic and thermal Enthalpies -536.699150 Eh
Sum of electronic and thermal Free Energies -536.746425 Eh

Spin

S^2

S**2 before annihilation = 0.7829

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8722 -1.1346 -0.0001 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
74.6696 -30.0131 -74.3587 2.1859 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.011285022 Eh

Energy Value Units
HF -537.011285 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8607 -1.1419 -0.0001 2.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
75.4757 -30.1311 -74.4934 2.2276 0.0001 -0.0001

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