GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p26_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323157
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: -537.465284506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9585 -0.0004 1.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
35.6125 -43.1017 -79.1612 0.0000 0.0025 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -537.465284506 Eh
Zero-point correction 0.163182 Eh
Thermal correction to Energy 0.173858 Eh
Thermal correction to Enthalpy 0.174802 Eh
Thermal correction to Gibbs Free Energy 0.127284 Eh
Sum of electronic and zero-point Energies -537.302103 Eh
Sum of electronic and thermal Energies -537.291426 Eh
Sum of electronic and thermal Enthalpies -537.290482 Eh
Sum of electronic and thermal Free Energies -537.338001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9585 -0.0004 1.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
35.6124 -43.1017 -79.1612 0.0000 0.0025 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -537.608640584 Eh

Energy Value Units
HF -537.6086406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9558 -0.0004 1.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
35.4255 -43.6664 -79.7947 0.0000 0.0034 0.0012

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