GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p411_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323134
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: -537.478721970 Eh

Spin

S^2

S**2 before annihilation = 2.0236

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
25.2294 -44.4873 -76.5175 0.0000 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.478721970 Eh
Zero-point correction 0.168250 Eh
Thermal correction to Energy 0.177996 Eh
Thermal correction to Enthalpy 0.178940 Eh
Thermal correction to Gibbs Free Energy 0.132012 Eh
Sum of electronic and zero-point Energies -537.310472 Eh
Sum of electronic and thermal Energies -537.300726 Eh
Sum of electronic and thermal Enthalpies -537.299782 Eh
Sum of electronic and thermal Free Energies -537.346710 Eh

Spin

S^2

S**2 before annihilation = 2.0236

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
25.2294 -44.4873 -76.5175 0.0000 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.616634946 Eh

Energy Value Units
HF -537.6166349 Eh

Spin

S^2

S**2 before annihilation = 2.0220

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
25.7336 -45.0449 -77.3099 0.0000 0.0001 -0.0001

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