GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p27_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323189
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.910855482 Eh

Spin

S^2

S**2 before annihilation = 1.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 1.3226 0.0000 1.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9370 -56.3059 -80.1410 -0.7964 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.910855482 Eh
Zero-point correction 0.168204 Eh
Thermal correction to Energy 0.177740 Eh
Thermal correction to Enthalpy 0.178684 Eh
Thermal correction to Gibbs Free Energy 0.132689 Eh
Sum of electronic and zero-point Energies -537.742652 Eh
Sum of electronic and thermal Energies -537.733116 Eh
Sum of electronic and thermal Enthalpies -537.732172 Eh
Sum of electronic and thermal Free Energies -537.778167 Eh

Spin

S^2

S**2 before annihilation = 1.7798

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 1.3225 0.0000 1.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9370 -56.3059 -80.1410 -0.7964 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.054858226 Eh

Energy Value Units
HF -538.0548582 Eh

Spin

S^2

S**2 before annihilation = 1.7794

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9460 1.3656 0.0000 1.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7465 -57.3540 -81.7415 -0.8386 0.0000 -0.0000

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