GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p213_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323147
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: -537.448897329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3344 0.0000 0.4340 0.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
25.7558 -45.7632 -76.6648 -0.0000 -2.1362 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.448897329 Eh
Zero-point correction 0.165211 Eh
Thermal correction to Energy 0.175292 Eh
Thermal correction to Enthalpy 0.176236 Eh
Thermal correction to Gibbs Free Energy 0.129938 Eh
Sum of electronic and zero-point Energies -537.283686 Eh
Sum of electronic and thermal Energies -537.273605 Eh
Sum of electronic and thermal Enthalpies -537.272661 Eh
Sum of electronic and thermal Free Energies -537.318959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3344 0.0000 0.4340 0.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
25.7557 -45.7632 -76.6648 -0.0000 -2.1362 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.588458751 Eh

Energy Value Units
HF -537.5884588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 0.0000 0.3988 0.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
26.0894 -46.5244 -77.4795 -0.0000 -2.1060 0.0000

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