GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p24_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323226
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: -538.129905363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2848 2.2347 -0.0001 2.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0605 -74.7512 -83.9670 2.9328 -0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.129905363 Eh
Zero-point correction 0.166623 Eh
Thermal correction to Energy 0.176367 Eh
Thermal correction to Enthalpy 0.177311 Eh
Thermal correction to Gibbs Free Energy 0.131462 Eh
Sum of electronic and zero-point Energies -537.963283 Eh
Sum of electronic and thermal Energies -537.953538 Eh
Sum of electronic and thermal Enthalpies -537.952594 Eh
Sum of electronic and thermal Free Energies -537.998443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2848 2.2347 -0.0001 2.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0605 -74.7512 -83.9670 2.9328 -0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.285497735 Eh

Energy Value Units
HF -538.2854977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2766 2.3766 -0.0001 2.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9474 -77.1083 -86.7954 3.0620 -0.0002 0.0000

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