GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p18_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323129
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.471936453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0861 0.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
26.8183 -38.2495 -78.5238 -0.6807 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.471936453 Eh
Zero-point correction 0.163808 Eh
Thermal correction to Energy 0.174113 Eh
Thermal correction to Enthalpy 0.175057 Eh
Thermal correction to Gibbs Free Energy 0.128578 Eh
Sum of electronic and zero-point Energies -537.308128 Eh
Sum of electronic and thermal Energies -537.297824 Eh
Sum of electronic and thermal Enthalpies -537.296879 Eh
Sum of electronic and thermal Free Energies -537.343359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0861 0.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
26.8183 -38.2495 -78.5238 -0.6807 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.614415794 Eh

Energy Value Units
HF -537.6144158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.1213 0.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
26.7724 -38.8355 -79.1880 -0.7062 -0.0001 0.0001

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