GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_3 q3_p213_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323112
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: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.843094028 Eh

Spin

S^2

S**2 before annihilation = 3.8651

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2984 0.0012 -0.0001 0.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
69.7680 -31.7866 -73.0740 0.0001 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -536.843094028 Eh
Zero-point correction 0.163693 Eh
Thermal correction to Energy 0.174028 Eh
Thermal correction to Enthalpy 0.174973 Eh
Thermal correction to Gibbs Free Energy 0.126718 Eh
Sum of electronic and zero-point Energies -536.679402 Eh
Sum of electronic and thermal Energies -536.669066 Eh
Sum of electronic and thermal Enthalpies -536.668121 Eh
Sum of electronic and thermal Free Energies -536.716376 Eh

Spin

S^2

S**2 before annihilation = 3.8651

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2984 0.0012 -0.0001 0.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
69.7681 -31.7866 -73.0740 0.0001 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -536.976843511 Eh

Energy Value Units
HF -536.9768435 Eh

Spin

S^2

S**2 before annihilation = 3.8629

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2688 0.0011 -0.0001 0.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
70.8833 -31.7971 -73.2801 0.0000 -0.0003 0.0005

Report data Creative Commons License
This HTML file Creative Commons License