GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p213_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323181
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: -537.906003621 Eh

Spin

S^2

S**2 before annihilation = 1.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 -0.0000 0.0000 0.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3714 -58.9596 -80.1508 -0.0000 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.906003621 Eh
Zero-point correction 0.168168 Eh
Thermal correction to Energy 0.177850 Eh
Thermal correction to Enthalpy 0.178794 Eh
Thermal correction to Gibbs Free Energy 0.132466 Eh
Sum of electronic and zero-point Energies -537.737835 Eh
Sum of electronic and thermal Energies -537.728154 Eh
Sum of electronic and thermal Enthalpies -537.727209 Eh
Sum of electronic and thermal Free Energies -537.773537 Eh

Spin

S^2

S**2 before annihilation = 1.7668

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7992 -0.0000 0.0000 0.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3713 -58.9597 -80.1508 -0.0000 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.050253241 Eh

Energy Value Units
HF -538.0502532 Eh

Spin

S^2

S**2 before annihilation = 1.7676

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 -0.0000 0.0000 0.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7573 -60.2233 -81.7628 -0.0000 -0.0002 0.0001

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