GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p414_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323172
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.913465735 Eh

Spin

S^2

S**2 before annihilation = 3.7773

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9208 0.3491 -0.0000 0.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2783 -56.0447 -80.1319 -2.4276 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.913465735 Eh
Zero-point correction 0.168688 Eh
Thermal correction to Energy 0.178165 Eh
Thermal correction to Enthalpy 0.179109 Eh
Thermal correction to Gibbs Free Energy 0.132521 Eh
Sum of electronic and zero-point Energies -537.744778 Eh
Sum of electronic and thermal Energies -537.735301 Eh
Sum of electronic and thermal Enthalpies -537.734356 Eh
Sum of electronic and thermal Free Energies -537.780944 Eh

Spin

S^2

S**2 before annihilation = 3.7773

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9208 0.3491 -0.0000 0.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2782 -56.0447 -80.1319 -2.4276 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.057311634 Eh

Energy Value Units
HF -538.0573116 Eh

Spin

S^2

S**2 before annihilation = 3.7772

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9467 0.3610 -0.0000 1.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0338 -57.0696 -81.7320 -2.5731 -0.0000 -0.0000

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