GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_0 q0_p4_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323245
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: -538.793799200 Eh

Spin

S^2

S**2 before annihilation = 3.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.6763 0.0001 0.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1676 -71.7916 -84.9064 -0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.793799200 Eh
Zero-point correction 0.178268 Eh
Thermal correction to Energy 0.188026 Eh
Thermal correction to Enthalpy 0.188970 Eh
Thermal correction to Gibbs Free Energy 0.141896 Eh
Sum of electronic and zero-point Energies -538.615531 Eh
Sum of electronic and thermal Energies -538.605773 Eh
Sum of electronic and thermal Enthalpies -538.604829 Eh
Sum of electronic and thermal Free Energies -538.651904 Eh

Spin

S^2

S**2 before annihilation = 3.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.6763 0.0001 0.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1676 -71.7916 -84.9064 -0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.948322140 Eh

Energy Value Units
HF -538.9483221 Eh

Spin

S^2

S**2 before annihilation = 3.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.7485 0.0001 0.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8656 -73.5292 -87.7866 -0.0000 -0.0001 -0.0002

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