GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p211_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323215
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.165182798 Eh

Spin

S^2

S**2 before annihilation = 2.0154

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 0.0573 0.0000 0.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5849 -73.2608 -84.0055 1.8517 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -538.165182798 Eh
Zero-point correction 0.168631 Eh
Thermal correction to Energy 0.178051 Eh
Thermal correction to Enthalpy 0.178995 Eh
Thermal correction to Gibbs Free Energy 0.132814 Eh
Sum of electronic and zero-point Energies -537.996552 Eh
Sum of electronic and thermal Energies -537.987132 Eh
Sum of electronic and thermal Enthalpies -537.986188 Eh
Sum of electronic and thermal Free Energies -538.032369 Eh

Spin

S^2

S**2 before annihilation = 2.0154

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 0.0573 0.0000 0.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5849 -73.2608 -84.0055 1.8517 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -538.319706711 Eh

Energy Value Units
HF -538.3197067 Eh

Spin

S^2

S**2 before annihilation = 2.0150

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3477 0.0578 0.0000 0.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3908 -75.7003 -86.8433 2.0580 -0.0001 0.0002

Report data Creative Commons License
This HTML file Creative Commons License