GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p211_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323149
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: -537.458351862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3634 -0.7756 0.0070 0.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
27.9492 -45.6079 -76.4939 1.4581 -0.0119 0.0432

JOB |

Energies

Energy Value Units
SCF Done: -537.458351862 Eh
Zero-point correction 0.165442 Eh
Thermal correction to Energy 0.175055 Eh
Thermal correction to Enthalpy 0.175999 Eh
Thermal correction to Gibbs Free Energy 0.130338 Eh
Sum of electronic and zero-point Energies -537.292910 Eh
Sum of electronic and thermal Energies -537.283297 Eh
Sum of electronic and thermal Enthalpies -537.282353 Eh
Sum of electronic and thermal Free Energies -537.328014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3633 -0.7755 0.0070 0.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
27.9491 -45.6079 -76.4939 1.4581 -0.0119 0.0432

JOB |

Energies

Energy Value Units
SCF Done: -537.597978880 Eh

Energy Value Units
HF -537.5979789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3677 -0.8175 0.0066 0.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
28.5439 -46.3114 -77.3307 1.4636 -0.0121 0.0390

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