GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p214_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323178
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.907671348 Eh

Spin

S^2

S**2 before annihilation = 3.7809

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8863 0.3788 -0.0003 0.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0747 -56.2758 -80.1342 -0.4436 -0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.907671348 Eh
Zero-point correction 0.168548 Eh
Thermal correction to Energy 0.178031 Eh
Thermal correction to Enthalpy 0.178975 Eh
Thermal correction to Gibbs Free Energy 0.132409 Eh
Sum of electronic and zero-point Energies -537.739123 Eh
Sum of electronic and thermal Energies -537.729641 Eh
Sum of electronic and thermal Enthalpies -537.728696 Eh
Sum of electronic and thermal Free Energies -537.775262 Eh

Spin

S^2

S**2 before annihilation = 3.7809

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8863 0.3788 -0.0003 0.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0747 -56.2758 -80.1342 -0.4436 -0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -538.051625909 Eh

Energy Value Units
HF -538.0516259 Eh

Spin

S^2

S**2 before annihilation = 3.7805

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9372 0.3946 -0.0003 1.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8903 -57.3473 -81.7349 -0.4800 -0.0012 0.0002

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