GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p114_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323092
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.838006718 Eh

Spin

S^2

S**2 before annihilation = 3.7691

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5709 0.0001 -0.0005 0.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
61.7960 -24.4963 -74.3043 -0.0007 0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -536.838006718 Eh
Zero-point correction 0.160985 Eh
Thermal correction to Energy 0.171674 Eh
Thermal correction to Enthalpy 0.172618 Eh
Thermal correction to Gibbs Free Energy 0.123541 Eh
Sum of electronic and zero-point Energies -536.677021 Eh
Sum of electronic and thermal Energies -536.666333 Eh
Sum of electronic and thermal Enthalpies -536.665389 Eh
Sum of electronic and thermal Free Energies -536.714466 Eh

Spin

S^2

S**2 before annihilation = 3.7691

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5709 0.0001 -0.0005 0.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
61.7960 -24.4963 -74.3043 -0.0007 0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -536.974495142 Eh

Energy Value Units
HF -536.9744951 Eh

Spin

S^2

S**2 before annihilation = 3.7699

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6857 0.0001 -0.0004 0.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
62.6924 -24.6063 -74.4632 -0.0007 0.0011 -0.0003

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