GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p24_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323192
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.913217636 Eh

Spin

S^2

S**2 before annihilation = 3.7803

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 1.5756 0.0000 1.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4234 -59.4308 -80.1240 2.1214 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.913217636 Eh
Zero-point correction 0.168929 Eh
Thermal correction to Energy 0.178382 Eh
Thermal correction to Enthalpy 0.179327 Eh
Thermal correction to Gibbs Free Energy 0.132761 Eh
Sum of electronic and zero-point Energies -537.744289 Eh
Sum of electronic and thermal Energies -537.734835 Eh
Sum of electronic and thermal Enthalpies -537.733891 Eh
Sum of electronic and thermal Free Energies -537.780457 Eh

Spin

S^2

S**2 before annihilation = 3.7803

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 1.5756 0.0000 1.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4234 -59.4308 -80.1240 2.1214 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.056940641 Eh

Energy Value Units
HF -538.0569406 Eh

Spin

S^2

S**2 before annihilation = 3.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 1.6457 0.0000 1.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8302 -60.6648 -81.7270 2.2133 0.0001 -0.0000

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