GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p114_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323194
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: -538.158777752 Eh

Spin

S^2

S**2 before annihilation = 2.0120

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8365 -0.0000 -0.0000 1.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4456 -68.5952 -84.0644 -0.0000 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.158777752 Eh
Zero-point correction 0.167886 Eh
Thermal correction to Energy 0.177434 Eh
Thermal correction to Enthalpy 0.178379 Eh
Thermal correction to Gibbs Free Energy 0.132082 Eh
Sum of electronic and zero-point Energies -537.990892 Eh
Sum of electronic and thermal Energies -537.981343 Eh
Sum of electronic and thermal Enthalpies -537.980399 Eh
Sum of electronic and thermal Free Energies -538.026695 Eh

Spin

S^2

S**2 before annihilation = 2.0120

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8365 0.0000 -0.0000 1.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4456 -68.5952 -84.0644 -0.0000 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.312644620 Eh

Energy Value Units
HF -538.3126446 Eh

Spin

S^2

S**2 before annihilation = 2.0121

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 0.0000 -0.0000 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7608 -70.2822 -86.8482 -0.0000 -0.0003 0.0000

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