GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_P214_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323179
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.944191299 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8357 -0.5281 -0.0017 1.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2118 -56.5611 -79.6540 -3.3739 -0.0064 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -537.944191299 Eh
Zero-point correction 0.168543 Eh
Thermal correction to Energy 0.177994 Eh
Thermal correction to Enthalpy 0.178938 Eh
Thermal correction to Gibbs Free Energy 0.133121 Eh
Sum of electronic and zero-point Energies -537.775648 Eh
Sum of electronic and thermal Energies -537.766197 Eh
Sum of electronic and thermal Enthalpies -537.765253 Eh
Sum of electronic and thermal Free Energies -537.811070 Eh

Spin

S^2

S**2 before annihilation = 0.7669

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8357 -0.5281 -0.0017 1.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2117 -56.5611 -79.6540 -3.3739 -0.0064 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -538.089220983 Eh

Energy Value Units
HF -538.089221 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8753 -0.5127 -0.0020 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6623 -57.4258 -81.2580 -3.4206 -0.0077 0.0011

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