GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p414_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323206
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: -538.107412333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5915 0.8365 -0.1502 1.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7844 -72.0221 -83.4892 -4.0349 1.3099 2.4671

JOB |

Energies

Energy Value Units
SCF Done: -538.107412333 Eh
Zero-point correction 0.165891 Eh
Thermal correction to Energy 0.175720 Eh
Thermal correction to Enthalpy 0.176664 Eh
Thermal correction to Gibbs Free Energy 0.130698 Eh
Sum of electronic and zero-point Energies -537.941521 Eh
Sum of electronic and thermal Energies -537.931692 Eh
Sum of electronic and thermal Enthalpies -537.930748 Eh
Sum of electronic and thermal Free Energies -537.976714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5915 0.8365 -0.1502 1.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7844 -72.0221 -83.4892 -4.0349 1.3099 2.4671

JOB |

Energies

Energy Value Units
SCF Done: -538.265189470 Eh

Energy Value Units
HF -538.2651895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8702 0.9974 -0.1218 2.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7216 -74.7605 -86.4358 -4.8928 1.4873 2.6770

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