GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p414_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323173
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.912392420 Eh

Spin

S^2

S**2 before annihilation = 1.7812

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 0.1864 -0.0000 0.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1400 -56.0876 -80.1312 -2.8457 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.912392420 Eh
Zero-point correction 0.168418 Eh
Thermal correction to Energy 0.177959 Eh
Thermal correction to Enthalpy 0.178903 Eh
Thermal correction to Gibbs Free Energy 0.132865 Eh
Sum of electronic and zero-point Energies -537.743975 Eh
Sum of electronic and thermal Energies -537.734434 Eh
Sum of electronic and thermal Enthalpies -537.733489 Eh
Sum of electronic and thermal Free Energies -537.779528 Eh

Spin

S^2

S**2 before annihilation = 1.7812

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 0.1864 -0.0000 0.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1399 -56.0876 -80.1312 -2.8457 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.056245222 Eh

Energy Value Units
HF -538.0562452 Eh

Spin

S^2

S**2 before annihilation = 1.7806

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 0.2114 -0.0000 0.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9222 -57.1059 -81.7307 -2.9811 0.0000 -0.0000

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