GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p18_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323162
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: -537.910904036 Eh

Spin

S^2

S**2 before annihilation = 3.7755

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
-36.2220 -53.6216 -80.1430 5.2123 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.910904036 Eh
Zero-point correction 0.168270 Eh
Thermal correction to Energy 0.177756 Eh
Thermal correction to Enthalpy 0.178700 Eh
Thermal correction to Gibbs Free Energy 0.132154 Eh
Sum of electronic and zero-point Energies -537.742634 Eh
Sum of electronic and thermal Energies -537.733148 Eh
Sum of electronic and thermal Enthalpies -537.732204 Eh
Sum of electronic and thermal Free Energies -537.778750 Eh

Spin

S^2

S**2 before annihilation = 3.7755

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
-36.2219 -53.6216 -80.1430 5.2122 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.054950469 Eh

Energy Value Units
HF -538.0549505 Eh

Spin

S^2

S**2 before annihilation = 3.7755

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
-37.3139 -54.4878 -81.7350 5.5266 -0.0001 0.0000

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