GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p17_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323130
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: -537.473929941 Eh

Spin

S^2

S**2 before annihilation = 2.0178

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.8559 -0.0001 0.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
4.3894 -37.7985 -76.5182 0.0000 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.473929941 Eh
Zero-point correction 0.167100 Eh
Thermal correction to Energy 0.176972 Eh
Thermal correction to Enthalpy 0.177916 Eh
Thermal correction to Gibbs Free Energy 0.130891 Eh
Sum of electronic and zero-point Energies -537.306829 Eh
Sum of electronic and thermal Energies -537.296958 Eh
Sum of electronic and thermal Enthalpies -537.296014 Eh
Sum of electronic and thermal Free Energies -537.343039 Eh

Spin

S^2

S**2 before annihilation = 2.0178

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.8559 -0.0001 0.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
4.3894 -37.7985 -76.5182 0.0000 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.612383913 Eh

Energy Value Units
HF -537.6123839 Eh

Spin

S^2

S**2 before annihilation = 2.0167

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.8659 -0.0001 0.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
4.7891 -38.1832 -77.3148 0.0000 -0.0000 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License