GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p28_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323152
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: -537.476098090 Eh

Spin

S^2

S**2 before annihilation = 2.0414

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8894 0.3480 0.0000 0.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
14.0562 -41.7286 -76.5223 5.0868 0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.476098090 Eh
Zero-point correction 0.167406 Eh
Thermal correction to Energy 0.177231 Eh
Thermal correction to Enthalpy 0.178175 Eh
Thermal correction to Gibbs Free Energy 0.131208 Eh
Sum of electronic and zero-point Energies -537.308692 Eh
Sum of electronic and thermal Energies -537.298867 Eh
Sum of electronic and thermal Enthalpies -537.297923 Eh
Sum of electronic and thermal Free Energies -537.344890 Eh

Spin

S^2

S**2 before annihilation = 2.0414

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8894 0.3479 0.0000 0.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
14.0562 -41.7286 -76.5223 5.0868 0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.614296124 Eh

Energy Value Units
HF -537.6142961 Eh

Spin

S^2

S**2 before annihilation = 2.0363

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8760 0.3538 0.0000 0.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
14.5062 -42.2092 -77.3211 5.1279 0.0005 -0.0003

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