GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p41_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323207
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: -538.166979824 Eh

Spin

S^2

S**2 before annihilation = 2.0137

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7771 1.1382 0.0000 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1049 -71.0546 -84.0060 2.7107 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.166979824 Eh
Zero-point correction 0.168435 Eh
Thermal correction to Energy 0.177856 Eh
Thermal correction to Enthalpy 0.178801 Eh
Thermal correction to Gibbs Free Energy 0.132646 Eh
Sum of electronic and zero-point Energies -537.998545 Eh
Sum of electronic and thermal Energies -537.989123 Eh
Sum of electronic and thermal Enthalpies -537.988179 Eh
Sum of electronic and thermal Free Energies -538.034333 Eh

Spin

S^2

S**2 before annihilation = 2.0137

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7771 1.1382 0.0000 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1049 -71.0546 -84.0060 2.7107 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.321433756 Eh

Energy Value Units
HF -538.3214338 Eh

Spin

S^2

S**2 before annihilation = 2.0133

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8677 1.2583 0.0000 1.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7564 -73.1147 -86.8257 3.0280 -0.0001 -0.0000

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