GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p18_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323128
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: -537.474552699 Eh

Spin

S^2

S**2 before annihilation = 2.0540

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
4.9926 -38.3235 -76.5180 5.8838 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.474552699 Eh
Zero-point correction 0.167145 Eh
Thermal correction to Energy 0.176988 Eh
Thermal correction to Enthalpy 0.177932 Eh
Thermal correction to Gibbs Free Energy 0.130958 Eh
Sum of electronic and zero-point Energies -537.307408 Eh
Sum of electronic and thermal Energies -537.297565 Eh
Sum of electronic and thermal Enthalpies -537.296621 Eh
Sum of electronic and thermal Free Energies -537.343595 Eh

Spin

S^2

S**2 before annihilation = 2.0540

IR spectrum

Selected frequency:

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
4.9926 -38.3235 -76.5180 5.8838 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.612941015 Eh

Energy Value Units
HF -537.612941 Eh

Spin

S^2

S**2 before annihilation = 2.0495

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
5.3980 -38.7053 -77.3113 5.9452 0.0000 0.0001

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