GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p17_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323198
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: -538.100910297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2283 -0.0002 1.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6936 -68.4565 -84.0458 -0.0000 -0.0091 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.100910297 Eh
Zero-point correction 0.164700 Eh
Thermal correction to Energy 0.174141 Eh
Thermal correction to Enthalpy 0.175085 Eh
Thermal correction to Gibbs Free Energy 0.130000 Eh
Sum of electronic and zero-point Energies -537.936210 Eh
Sum of electronic and thermal Energies -537.926769 Eh
Sum of electronic and thermal Enthalpies -537.925825 Eh
Sum of electronic and thermal Free Energies -537.970910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2283 -0.0002 1.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6936 -68.4565 -84.0458 -0.0000 -0.0091 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.258115147 Eh

Energy Value Units
HF -538.2581151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.4021 -0.0002 1.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7528 -70.2720 -86.9719 -0.0000 -0.0108 -0.0001

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