GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p24_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323225
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.166760410 Eh

Spin

S^2

S**2 before annihilation = 2.0447

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 1.3938 0.0000 1.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4677 -73.6004 -83.9950 1.9523 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.166760410 Eh
Zero-point correction 0.168483 Eh
Thermal correction to Energy 0.177890 Eh
Thermal correction to Enthalpy 0.178834 Eh
Thermal correction to Gibbs Free Energy 0.132686 Eh
Sum of electronic and zero-point Energies -537.998278 Eh
Sum of electronic and thermal Energies -537.988871 Eh
Sum of electronic and thermal Enthalpies -537.987927 Eh
Sum of electronic and thermal Free Energies -538.034074 Eh

Spin

S^2

S**2 before annihilation = 2.0447

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 1.3937 0.0000 1.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4677 -73.6004 -83.9950 1.9523 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.321134715 Eh

Energy Value Units
HF -538.3211347 Eh

Spin

S^2

S**2 before annihilation = 2.0400

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3292 1.5600 0.0000 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2765 -76.0321 -86.8191 2.1572 0.0001 0.0000

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