GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p213_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323146
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.477497870 Eh

Spin

S^2

S**2 before annihilation = 2.1441

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1493 0.0000 -0.0000 0.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
22.9096 -44.8836 -76.5172 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.477497870 Eh
Zero-point correction 0.167961 Eh
Thermal correction to Energy 0.177691 Eh
Thermal correction to Enthalpy 0.178635 Eh
Thermal correction to Gibbs Free Energy 0.131797 Eh
Sum of electronic and zero-point Energies -537.309537 Eh
Sum of electronic and thermal Energies -537.299807 Eh
Sum of electronic and thermal Enthalpies -537.298863 Eh
Sum of electronic and thermal Free Energies -537.345701 Eh

Spin

S^2

S**2 before annihilation = 2.1441

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1493 0.0000 -0.0000 0.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
22.9096 -44.8836 -76.5172 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.615362811 Eh

Energy Value Units
HF -537.6153628 Eh

Spin

S^2

S**2 before annihilation = 2.1306

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1524 0.0000 -0.0000 0.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
23.4129 -45.4227 -77.3148 0.0000 -0.0000 0.0000

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