GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p411_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323168
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.915054203 Eh

Spin

S^2

S**2 before annihilation = 3.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9820 -58.7396 -80.1243 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.915054203 Eh
Zero-point correction 0.169231 Eh
Thermal correction to Energy 0.178694 Eh
Thermal correction to Enthalpy 0.179638 Eh
Thermal correction to Gibbs Free Energy 0.133004 Eh
Sum of electronic and zero-point Energies -537.745824 Eh
Sum of electronic and thermal Energies -537.736360 Eh
Sum of electronic and thermal Enthalpies -537.735416 Eh
Sum of electronic and thermal Free Energies -537.782050 Eh

Spin

S^2

S**2 before annihilation = 3.7799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9820 -58.7396 -80.1243 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.058729306 Eh

Energy Value Units
HF -538.0587293 Eh

Spin

S^2

S**2 before annihilation = 3.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3820 -59.9353 -81.7266 -0.0000 -0.0000 0.0000

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