GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p29_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323218
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: -538.101628135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.2838 0.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4507 -76.5818 -83.1060 7.8517 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.101628135 Eh
Zero-point correction 0.166046 Eh
Thermal correction to Energy 0.175767 Eh
Thermal correction to Enthalpy 0.176711 Eh
Thermal correction to Gibbs Free Energy 0.131033 Eh
Sum of electronic and zero-point Energies -537.935582 Eh
Sum of electronic and thermal Energies -537.925861 Eh
Sum of electronic and thermal Enthalpies -537.924917 Eh
Sum of electronic and thermal Free Energies -537.970595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.2838 0.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4507 -76.5818 -83.1060 7.8517 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.259611053 Eh

Energy Value Units
HF -538.2596111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.2557 0.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8983 -80.4564 -86.0028 9.3772 0.0000 -0.0000

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