GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p213_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323213
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: -538.165582088 Eh

Spin

S^2

S**2 before annihilation = 2.0076

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6652 -0.0000 -0.0000 0.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9186 -73.2640 -84.0138 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.165582088 Eh
Zero-point correction 0.168400 Eh
Thermal correction to Energy 0.177829 Eh
Thermal correction to Enthalpy 0.178774 Eh
Thermal correction to Gibbs Free Energy 0.132613 Eh
Sum of electronic and zero-point Energies -537.997182 Eh
Sum of electronic and thermal Energies -537.987753 Eh
Sum of electronic and thermal Enthalpies -537.986808 Eh
Sum of electronic and thermal Free Energies -538.032969 Eh

Spin

S^2

S**2 before annihilation = 2.0076

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6652 0.0000 -0.0000 0.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9187 -73.2640 -84.0138 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.320091267 Eh

Energy Value Units
HF -538.3200913 Eh

Spin

S^2

S**2 before annihilation = 2.0079

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6892 0.0000 -0.0000 0.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7739 -75.6943 -86.8327 -0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License