GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p411_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323201
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: -538.164991899 Eh

Spin

S^2

S**2 before annihilation = 2.0075

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7482 -72.9134 -83.9987 -0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.164991899 Eh
Zero-point correction 0.168918 Eh
Thermal correction to Energy 0.178348 Eh
Thermal correction to Enthalpy 0.179292 Eh
Thermal correction to Gibbs Free Energy 0.133019 Eh
Sum of electronic and zero-point Energies -537.996074 Eh
Sum of electronic and thermal Energies -537.986644 Eh
Sum of electronic and thermal Enthalpies -537.985700 Eh
Sum of electronic and thermal Free Energies -538.031973 Eh

Spin

S^2

S**2 before annihilation = 2.0075

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7482 -72.9134 -83.9987 -0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.319624453 Eh

Energy Value Units
HF -538.3196245 Eh

Spin

S^2

S**2 before annihilation = 2.0079

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5284 -75.3190 -86.8412 -0.0000 0.0000 -0.0002

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