GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p24_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323124
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.840663114 Eh

Spin

S^2

S**2 before annihilation = 3.8534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1938 1.3343 0.0001 1.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
74.1994 -33.1663 -73.0803 2.2716 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -536.840663114 Eh
Zero-point correction 0.164108 Eh
Thermal correction to Energy 0.174408 Eh
Thermal correction to Enthalpy 0.175352 Eh
Thermal correction to Gibbs Free Energy 0.127122 Eh
Sum of electronic and zero-point Energies -536.676555 Eh
Sum of electronic and thermal Energies -536.666256 Eh
Sum of electronic and thermal Enthalpies -536.665311 Eh
Sum of electronic and thermal Free Energies -536.713541 Eh

Spin

S^2

S**2 before annihilation = 3.8534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1938 1.3343 0.0001 1.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
74.1994 -33.1663 -73.0803 2.2716 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -536.974423864 Eh

Energy Value Units
HF -536.9744239 Eh

Spin

S^2

S**2 before annihilation = 3.8486

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1843 1.3506 0.0001 1.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
75.1990 -33.2415 -73.2967 2.2355 0.0002 -0.0004

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