GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_0 q0_p1_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323249
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H9
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.791170200 Eh

Spin

S^2

S**2 before annihilation = 3.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8958 -0.3293 -0.0001 0.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5086 -69.7290 -84.9201 2.4172 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.791170200 Eh
Zero-point correction 0.177637 Eh
Thermal correction to Energy 0.187428 Eh
Thermal correction to Enthalpy 0.188372 Eh
Thermal correction to Gibbs Free Energy 0.141310 Eh
Sum of electronic and zero-point Energies -538.613533 Eh
Sum of electronic and thermal Energies -538.603742 Eh
Sum of electronic and thermal Enthalpies -538.602798 Eh
Sum of electronic and thermal Free Energies -538.649860 Eh

Spin

S^2

S**2 before annihilation = 3.7775

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8958 -0.3293 -0.0001 0.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5086 -69.7290 -84.9201 2.4172 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.945679306 Eh

Energy Value Units
HF -538.9456793 Eh

Spin

S^2

S**2 before annihilation = 3.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9782 -0.3806 -0.0001 1.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9320 -71.1942 -87.7793 2.7785 0.0002 -0.0001

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