GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p41_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323140
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: -537.476873685 Eh

Spin

S^2

S**2 before annihilation = 2.0317

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 1.2453 -0.0002 1.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8424 -41.4346 -76.5174 2.8428 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.476873685 Eh
Zero-point correction 0.167681 Eh
Thermal correction to Energy 0.177477 Eh
Thermal correction to Enthalpy 0.178422 Eh
Thermal correction to Gibbs Free Energy 0.131469 Eh
Sum of electronic and zero-point Energies -537.309192 Eh
Sum of electronic and thermal Energies -537.299396 Eh
Sum of electronic and thermal Enthalpies -537.298452 Eh
Sum of electronic and thermal Free Energies -537.345405 Eh

Spin

S^2

S**2 before annihilation = 2.0317

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 1.2453 -0.0002 1.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8424 -41.4346 -76.5174 2.8428 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.614993910 Eh

Energy Value Units
HF -537.6149939 Eh

Spin

S^2

S**2 before annihilation = 2.0290

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9590 1.2611 -0.0002 1.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
15.3011 -41.9057 -77.3109 2.8720 -0.0003 0.0001

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