GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_41_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323107
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.878166698 Eh

Spin

S^2

S**2 before annihilation = 0.7823

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2395 0.4719 0.0001 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
71.6052 -26.9792 -74.4083 0.0268 0.0008 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -536.878166698 Eh
Zero-point correction 0.164418 Eh
Thermal correction to Energy 0.174508 Eh
Thermal correction to Enthalpy 0.175452 Eh
Thermal correction to Gibbs Free Energy 0.128499 Eh
Sum of electronic and zero-point Energies -536.713749 Eh
Sum of electronic and thermal Energies -536.703658 Eh
Sum of electronic and thermal Enthalpies -536.702714 Eh
Sum of electronic and thermal Free Energies -536.749668 Eh

Spin

S^2

S**2 before annihilation = 0.7823

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2395 0.4719 0.0001 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
71.6052 -26.9792 -74.4083 0.0268 0.0008 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.014731598 Eh

Energy Value Units
HF -537.0147316 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2159 0.4615 0.0001 3.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
72.4640 -27.1744 -74.5635 -0.0343 0.0008 0.0003

Report data Creative Commons License
This HTML file Creative Commons License