GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_0 q0_p1_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323250
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H9
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.857119117 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7771 -0.4900 -0.0000 0.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7467 -69.8076 -84.8477 2.7108 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.857119117 Eh
Zero-point correction 0.181107 Eh
Thermal correction to Energy 0.190539 Eh
Thermal correction to Enthalpy 0.191483 Eh
Thermal correction to Gibbs Free Energy 0.145738 Eh
Sum of electronic and zero-point Energies -538.676012 Eh
Sum of electronic and thermal Energies -538.666580 Eh
Sum of electronic and thermal Enthalpies -538.665636 Eh
Sum of electronic and thermal Free Energies -538.711381 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7771 -0.4900 -0.0000 0.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7467 -69.8076 -84.8477 2.7108 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -539.011798113 Eh

Energy Value Units
HF -539.0117981 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8716 -0.5269 -0.0000 1.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6706 -71.5511 -87.6641 3.0374 0.0001 -0.0001

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