GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p27_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323188
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.911944853 Eh

Spin

S^2

S**2 before annihilation = 3.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8812 1.1517 0.0000 1.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0689 -56.2710 -80.1426 -0.3625 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.911944853 Eh
Zero-point correction 0.168466 Eh
Thermal correction to Energy 0.177937 Eh
Thermal correction to Enthalpy 0.178882 Eh
Thermal correction to Gibbs Free Energy 0.132339 Eh
Sum of electronic and zero-point Energies -537.743479 Eh
Sum of electronic and thermal Energies -537.734007 Eh
Sum of electronic and thermal Enthalpies -537.733063 Eh
Sum of electronic and thermal Free Energies -537.779606 Eh

Spin

S^2

S**2 before annihilation = 3.7779

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8812 1.1517 0.0000 1.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0688 -56.2710 -80.1426 -0.3625 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.055893935 Eh

Energy Value Units
HF -538.0558939 Eh

Spin

S^2

S**2 before annihilation = 3.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8962 1.2094 0.0000 1.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8492 -57.3246 -81.7427 -0.4155 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License