GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p211_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323114
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.840285730 Eh

Spin

S^2

S**2 before annihilation = 3.8351

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 0.4388 -0.0001 0.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
73.4033 -32.5834 -73.0895 1.9512 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -536.840285730 Eh
Zero-point correction 0.163820 Eh
Thermal correction to Energy 0.174225 Eh
Thermal correction to Enthalpy 0.175169 Eh
Thermal correction to Gibbs Free Energy 0.126732 Eh
Sum of electronic and zero-point Energies -536.676466 Eh
Sum of electronic and thermal Energies -536.666061 Eh
Sum of electronic and thermal Enthalpies -536.665117 Eh
Sum of electronic and thermal Free Energies -536.713554 Eh

Spin

S^2

S**2 before annihilation = 3.8351

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 0.4388 -0.0001 0.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
73.4034 -32.5834 -73.0895 1.9512 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -536.974182977 Eh

Energy Value Units
HF -536.974183 Eh

Spin

S^2

S**2 before annihilation = 3.8318

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3736 0.3992 -0.0001 0.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
74.4955 -32.6735 -73.3105 1.9153 0.0004 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License