GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p27_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323154
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.476279184 Eh

Spin

S^2

S**2 before annihilation = 2.0515

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8484 1.2771 -0.0001 1.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
13.5879 -41.4994 -76.5220 -0.5947 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.476279184 Eh
Zero-point correction 0.167417 Eh
Thermal correction to Energy 0.177235 Eh
Thermal correction to Enthalpy 0.178179 Eh
Thermal correction to Gibbs Free Energy 0.131226 Eh
Sum of electronic and zero-point Energies -537.308862 Eh
Sum of electronic and thermal Energies -537.299044 Eh
Sum of electronic and thermal Enthalpies -537.298100 Eh
Sum of electronic and thermal Free Energies -537.345053 Eh

Spin

S^2

S**2 before annihilation = 2.0515

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8484 1.2771 -0.0001 1.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
13.5879 -41.4994 -76.5220 -0.5947 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.614458633 Eh

Energy Value Units
HF -537.6144586 Eh

Spin

S^2

S**2 before annihilation = 2.0463

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8393 1.2866 -0.0001 1.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
14.0482 -41.9748 -77.3193 -0.5985 0.0005 0.0002

Report data Creative Commons License
This HTML file Creative Commons License