GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p414_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323105
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.878632936 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2067 0.9954 0.0002 3.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
71.6491 -26.8141 -74.4140 -0.2450 0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -536.878632936 Eh
Zero-point correction 0.164422 Eh
Thermal correction to Energy 0.174510 Eh
Thermal correction to Enthalpy 0.175454 Eh
Thermal correction to Gibbs Free Energy 0.128509 Eh
Sum of electronic and zero-point Energies -536.714211 Eh
Sum of electronic and thermal Energies -536.704123 Eh
Sum of electronic and thermal Enthalpies -536.703179 Eh
Sum of electronic and thermal Free Energies -536.750124 Eh

Spin

S^2

S**2 before annihilation = 0.7785

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2067 0.9954 0.0002 3.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
71.6491 -26.8141 -74.4140 -0.2450 0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.015219080 Eh

Energy Value Units
HF -537.0152191 Eh

Spin

S^2

S**2 before annihilation = 0.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1846 0.9982 0.0001 3.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
72.5122 -27.0100 -74.5679 -0.1835 0.0008 -0.0003

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