GENERAL INFO

Title: /Acridine/Acridine-H/Charge_1 q1_p8_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323073
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: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.624246097 Eh

Spin

S^2

S**2 before annihilation = 2.0221

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9295 1.6983 -0.0000 1.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1497 -57.7511 -79.3470 2.0257 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.624246097 Eh
Zero-point correction 0.168886 Eh
Thermal correction to Energy 0.178301 Eh
Thermal correction to Enthalpy 0.179245 Eh
Thermal correction to Gibbs Free Energy 0.133061 Eh
Sum of electronic and zero-point Energies -554.455360 Eh
Sum of electronic and thermal Energies -554.445945 Eh
Sum of electronic and thermal Enthalpies -554.445001 Eh
Sum of electronic and thermal Free Energies -554.491185 Eh

Spin

S^2

S**2 before annihilation = 2.0221

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9294 1.6983 -0.0000 1.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1497 -57.7512 -79.3470 2.0257 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.775725105 Eh

Energy Value Units
HF -554.7757251 Eh

Spin

S^2

S**2 before annihilation = 2.0224

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9480 1.7070 -0.0000 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8170 -58.7076 -80.8545 2.1500 -0.0000 0.0000

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