GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_3 q3_p1_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323232
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: -537.578584979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2062 0.2593 0.0001 3.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
67.3714 -24.0516 -75.2589 0.2741 -0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.578584979 Eh
Zero-point correction 0.177520 Eh
Thermal correction to Energy 0.187634 Eh
Thermal correction to Enthalpy 0.188578 Eh
Thermal correction to Gibbs Free Energy 0.142256 Eh
Sum of electronic and zero-point Energies -537.401065 Eh
Sum of electronic and thermal Energies -537.390951 Eh
Sum of electronic and thermal Enthalpies -537.390007 Eh
Sum of electronic and thermal Free Energies -537.436329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2062 0.2593 0.0001 3.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
67.3715 -24.0516 -75.2589 0.2741 -0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.715731540 Eh

Energy Value Units
HF -537.7157315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1853 0.2668 0.0001 3.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
68.1935 -24.2576 -75.4079 0.2095 -0.0008 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License