GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_3 q3_p4_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323227
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H9
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: 3 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.544033713 Eh

Spin

S^2

S**2 before annihilation = 2.0591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.4842 0.0002 0.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
71.4431 -29.7056 -73.9346 0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.544033713 Eh
Zero-point correction 0.177168 Eh
Thermal correction to Energy 0.187494 Eh
Thermal correction to Enthalpy 0.188438 Eh
Thermal correction to Gibbs Free Energy 0.140407 Eh
Sum of electronic and zero-point Energies -537.366866 Eh
Sum of electronic and thermal Energies -537.356540 Eh
Sum of electronic and thermal Enthalpies -537.355596 Eh
Sum of electronic and thermal Free Energies -537.403626 Eh

Spin

S^2

S**2 before annihilation = 2.0591

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.4842 0.0002 0.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
71.4431 -29.7056 -73.9346 0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.678330671 Eh

Energy Value Units
HF -537.6783307 Eh

Spin

S^2

S**2 before annihilation = 2.0561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.5096 0.0002 0.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
72.3841 -29.8116 -74.1497 0.0000 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License