GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p18_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323196
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.096496091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5635 -68.7341 -83.4833 9.0861 -0.8023 1.2582

JOB |

Energies

Energy Value Units
SCF Done: -538.096496091 Eh
Zero-point correction 0.165734 Eh
Thermal correction to Energy 0.175571 Eh
Thermal correction to Enthalpy 0.176515 Eh
Thermal correction to Gibbs Free Energy 0.130668 Eh
Sum of electronic and zero-point Energies -537.930762 Eh
Sum of electronic and thermal Energies -537.920926 Eh
Sum of electronic and thermal Enthalpies -537.919981 Eh
Sum of electronic and thermal Free Energies -537.965828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5634 -68.7341 -83.4833 9.0861 -0.8022 1.2582

JOB |

Energies

Energy Value Units
SCF Done: -538.254083802 Eh

Energy Value Units
HF -538.2540838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5815 -70.5452 -86.3523 10.9117 -0.8550 1.5696

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