GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p24_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323158
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: -537.477278331 Eh

Spin

S^2

S**2 before annihilation = 2.0484

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1850 1.6990 0.0000 1.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
24.3374 -45.2788 -76.5116 2.2482 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.477278331 Eh
Zero-point correction 0.168032 Eh
Thermal correction to Energy 0.177772 Eh
Thermal correction to Enthalpy 0.178716 Eh
Thermal correction to Gibbs Free Energy 0.131848 Eh
Sum of electronic and zero-point Energies -537.309247 Eh
Sum of electronic and thermal Energies -537.299506 Eh
Sum of electronic and thermal Enthalpies -537.298562 Eh
Sum of electronic and thermal Free Energies -537.345430 Eh

Spin

S^2

S**2 before annihilation = 2.0484

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1850 1.6990 0.0000 1.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
24.3374 -45.2788 -76.5116 2.2482 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.615162664 Eh

Energy Value Units
HF -537.6151627 Eh

Spin

S^2

S**2 before annihilation = 2.0434

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1803 1.7151 0.0000 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
24.8518 -45.8417 -77.3060 2.2633 0.0002 -0.0001

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