GENERAL INFO

Title: /Acridine/Acridine-H/Charge_3 q3_p11_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323044
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.538990181 Eh

Spin

S^2

S**2 before annihilation = 2.0857

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6708 0.0002 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
76.1704 -34.3371 -72.3923 0.0000 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.538990181 Eh
Zero-point correction 0.164006 Eh
Thermal correction to Energy 0.174390 Eh
Thermal correction to Enthalpy 0.175334 Eh
Thermal correction to Gibbs Free Energy 0.127132 Eh
Sum of electronic and zero-point Energies -553.374984 Eh
Sum of electronic and thermal Energies -553.364600 Eh
Sum of electronic and thermal Enthalpies -553.363656 Eh
Sum of electronic and thermal Free Energies -553.411859 Eh

Spin

S^2

S**2 before annihilation = 2.0857

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6708 0.0002 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
76.1704 -34.3371 -72.3923 0.0000 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.681059205 Eh

Energy Value Units
HF -553.6810592 Eh

Spin

S^2

S**2 before annihilation = 2.0820

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.6101 0.0002 1.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
77.1268 -34.3162 -72.5579 0.0000 -0.0003 0.0002

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