GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p114_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323161
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: -537.944750453 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8920 0.0000 -0.0002 1.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2757 -52.4776 -79.9079 -0.0002 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.944750453 Eh
Zero-point correction 0.169113 Eh
Thermal correction to Energy 0.178740 Eh
Thermal correction to Enthalpy 0.179684 Eh
Thermal correction to Gibbs Free Energy 0.133617 Eh
Sum of electronic and zero-point Energies -537.775637 Eh
Sum of electronic and thermal Energies -537.766011 Eh
Sum of electronic and thermal Enthalpies -537.765067 Eh
Sum of electronic and thermal Free Energies -537.811133 Eh

Spin

S^2

S**2 before annihilation = 0.7654

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8920 0.0000 -0.0002 1.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2756 -52.4776 -79.9079 -0.0002 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.091952139 Eh

Energy Value Units
HF -538.0919521 Eh

Spin

S^2

S**2 before annihilation = 0.7653

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0381 0.0000 -0.0001 2.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9068 -53.2574 -81.5454 -0.0002 0.0003 0.0000

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