GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p17_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323131
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.472621086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3959 -0.0776 0.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
25.8463 -37.9930 -78.5359 -0.0001 -0.0001 -2.3318

JOB |

Energies

Energy Value Units
SCF Done: -537.472621086 Eh
Zero-point correction 0.164158 Eh
Thermal correction to Energy 0.174339 Eh
Thermal correction to Enthalpy 0.175283 Eh
Thermal correction to Gibbs Free Energy 0.129050 Eh
Sum of electronic and zero-point Energies -537.308463 Eh
Sum of electronic and thermal Energies -537.298282 Eh
Sum of electronic and thermal Enthalpies -537.297338 Eh
Sum of electronic and thermal Free Energies -537.343571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3959 -0.0776 0.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
25.8463 -37.9930 -78.5359 -0.0001 -0.0001 -2.3318

JOB |

Energies

Energy Value Units
SCF Done: -537.614965848 Eh

Energy Value Units
HF -537.6149658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.4105 -0.1149 0.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
25.8275 -38.5698 -79.2030 -0.0001 -0.0001 -2.3017

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