GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p17_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323164
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.910422754 Eh

Spin

S^2

S**2 before annihilation = 3.7723

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.7263 -0.0001 0.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7109 -53.1997 -80.1436 0.0000 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.910422754 Eh
Zero-point correction 0.168240 Eh
Thermal correction to Energy 0.177732 Eh
Thermal correction to Enthalpy 0.178676 Eh
Thermal correction to Gibbs Free Energy 0.132121 Eh
Sum of electronic and zero-point Energies -537.742183 Eh
Sum of electronic and thermal Energies -537.732691 Eh
Sum of electronic and thermal Enthalpies -537.731747 Eh
Sum of electronic and thermal Free Energies -537.778302 Eh

Spin

S^2

S**2 before annihilation = 3.7723

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.7262 -0.0001 0.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7107 -53.1997 -80.1436 0.0000 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -538.054512230 Eh

Energy Value Units
HF -538.0545122 Eh

Spin

S^2

S**2 before annihilation = 3.7725

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.7733 -0.0001 0.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8387 -54.0474 -81.7381 0.0000 0.0001 -0.0003

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