GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p29_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323150
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: -537.477880961 Eh

Spin

S^2

S**2 before annihilation = 2.0202

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0084 -45.1519 -76.5298 4.2823 0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.477880961 Eh
Zero-point correction 0.167802 Eh
Thermal correction to Energy 0.177569 Eh
Thermal correction to Enthalpy 0.178513 Eh
Thermal correction to Gibbs Free Energy 0.131625 Eh
Sum of electronic and zero-point Energies -537.310079 Eh
Sum of electronic and thermal Energies -537.300312 Eh
Sum of electronic and thermal Enthalpies -537.299368 Eh
Sum of electronic and thermal Free Energies -537.346256 Eh

Spin

S^2

S**2 before annihilation = 2.0202

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0084 -45.1519 -76.5298 4.2823 0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.615890516 Eh

Energy Value Units
HF -537.6158905 Eh

Spin

S^2

S**2 before annihilation = 2.0193

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
23.5533 -45.7363 -77.3313 4.3135 0.0002 -0.0000

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