GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p29_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323116
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: -536.839373850 Eh

Spin

S^2

S**2 before annihilation = 3.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -0.0039 0.0003 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
73.1348 -33.5570 -73.1149 3.8755 0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -536.839373850 Eh
Zero-point correction 0.161409 Eh
Thermal correction to Energy 0.171661 Eh
Thermal correction to Enthalpy 0.172605 Eh
Thermal correction to Gibbs Free Energy 0.124383 Eh
Sum of electronic and zero-point Energies -536.677965 Eh
Sum of electronic and thermal Energies -536.667713 Eh
Sum of electronic and thermal Enthalpies -536.666768 Eh
Sum of electronic and thermal Free Energies -536.714991 Eh

Spin

S^2

S**2 before annihilation = 3.7799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -0.0039 0.0003 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
73.1348 -33.5570 -73.1149 3.8755 0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -536.973631167 Eh

Energy Value Units
HF -536.9736312 Eh

Spin

S^2

S**2 before annihilation = 3.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.0028 0.0002 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
74.1158 -33.5987 -73.3476 3.8056 0.0003 0.0004

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