GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_3 q3_p2_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323230
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H9
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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.570722390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3033 -0.7459 0.0002 2.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
71.7916 -27.3820 -75.2281 -2.9323 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.570722390 Eh
Zero-point correction 0.177483 Eh
Thermal correction to Energy 0.187684 Eh
Thermal correction to Enthalpy 0.188628 Eh
Thermal correction to Gibbs Free Energy 0.142040 Eh
Sum of electronic and zero-point Energies -537.393239 Eh
Sum of electronic and thermal Energies -537.383039 Eh
Sum of electronic and thermal Enthalpies -537.382094 Eh
Sum of electronic and thermal Free Energies -537.428682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3032 -0.7459 0.0002 2.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
71.7916 -27.3820 -75.2281 -2.9323 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.707907966 Eh

Energy Value Units
HF -537.707908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2813 -0.7573 0.0002 2.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
72.5462 -27.5330 -75.3659 -2.9516 0.0005 -0.0002

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