GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p29_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323217
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: -538.167705933 Eh

Spin

S^2

S**2 before annihilation = 2.0174

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3472 -73.5866 -84.0143 3.6901 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.167705933 Eh
Zero-point correction 0.168276 Eh
Thermal correction to Energy 0.177685 Eh
Thermal correction to Enthalpy 0.178629 Eh
Thermal correction to Gibbs Free Energy 0.132521 Eh
Sum of electronic and zero-point Energies -537.999430 Eh
Sum of electronic and thermal Energies -537.990021 Eh
Sum of electronic and thermal Enthalpies -537.989077 Eh
Sum of electronic and thermal Free Energies -538.035185 Eh

Spin

S^2

S**2 before annihilation = 2.0174

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3472 -73.5866 -84.0143 3.6901 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.322218733 Eh

Energy Value Units
HF -538.3222187 Eh

Spin

S^2

S**2 before annihilation = 2.0166

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1795 -76.0585 -86.8365 4.0874 0.0001 -0.0000

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