GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_0 q0_p2_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323247
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: -538.792225416 Eh

Spin

S^2

S**2 before annihilation = 3.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0978 0.7244 0.0000 0.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3349 -72.0525 -84.9147 1.9239 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.792225416 Eh
Zero-point correction 0.177808 Eh
Thermal correction to Energy 0.187605 Eh
Thermal correction to Enthalpy 0.188549 Eh
Thermal correction to Gibbs Free Energy 0.141448 Eh
Sum of electronic and zero-point Energies -538.614417 Eh
Sum of electronic and thermal Energies -538.604620 Eh
Sum of electronic and thermal Enthalpies -538.603676 Eh
Sum of electronic and thermal Free Energies -538.650777 Eh

Spin

S^2

S**2 before annihilation = 3.7775

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0978 0.7244 0.0000 0.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3349 -72.0525 -84.9147 1.9240 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.946902398 Eh

Energy Value Units
HF -538.9469024 Eh

Spin

S^2

S**2 before annihilation = 3.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1371 0.8045 0.0000 0.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0718 -73.8563 -87.7951 2.1801 0.0001 0.0000

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