GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p26_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323156
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H8
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.477547948 Eh

Spin

S^2

S**2 before annihilation = 2.0147

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.6601 0.0002 1.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
22.7658 -45.1417 -76.5292 0.0000 -0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.477547948 Eh
Zero-point correction 0.167802 Eh
Thermal correction to Energy 0.177570 Eh
Thermal correction to Enthalpy 0.178514 Eh
Thermal correction to Gibbs Free Energy 0.131622 Eh
Sum of electronic and zero-point Energies -537.309745 Eh
Sum of electronic and thermal Energies -537.299978 Eh
Sum of electronic and thermal Enthalpies -537.299034 Eh
Sum of electronic and thermal Free Energies -537.345926 Eh

Spin

S^2

S**2 before annihilation = 2.0147

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.6601 0.0002 1.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
22.7658 -45.1417 -76.5292 0.0000 -0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.615581958 Eh

Energy Value Units
HF -537.615582 Eh

Spin

S^2

S**2 before annihilation = 2.0141

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6736 0.0001 1.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
23.2988 -45.7195 -77.3300 0.0000 -0.0000 -0.0002

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