GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p411_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323135
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: -537.454502263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
28.6051 -45.2769 -76.5057 -0.0000 0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.454502263 Eh
Zero-point correction 0.165867 Eh
Thermal correction to Energy 0.176044 Eh
Thermal correction to Enthalpy 0.176988 Eh
Thermal correction to Gibbs Free Energy 0.130240 Eh
Sum of electronic and zero-point Energies -537.288636 Eh
Sum of electronic and thermal Energies -537.278458 Eh
Sum of electronic and thermal Enthalpies -537.277514 Eh
Sum of electronic and thermal Free Energies -537.324262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
28.6051 -45.2769 -76.5057 -0.0000 0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.593241343 Eh

Energy Value Units
HF -537.5932413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1518 -45.9479 -77.3334 -0.0000 0.0002 -0.0000

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