GENERAL INFO

Title: /Acridine/Acridine-H/Charge_0 q0_p8_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323077
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.895013518 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8223 1.3862 -0.0000 1.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3274 -72.8292 -83.1230 2.3607 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.895013518 Eh
Zero-point correction 0.169248 Eh
Thermal correction to Energy 0.178522 Eh
Thermal correction to Enthalpy 0.179466 Eh
Thermal correction to Gibbs Free Energy 0.133976 Eh
Sum of electronic and zero-point Energies -554.725765 Eh
Sum of electronic and thermal Energies -554.716492 Eh
Sum of electronic and thermal Enthalpies -554.715548 Eh
Sum of electronic and thermal Free Energies -554.761037 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8223 1.3862 -0.0000 1.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3275 -72.8292 -83.1230 2.3606 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -555.056735558 Eh

Energy Value Units
HF -555.0567356 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9127 1.4325 -0.0001 1.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8360 -74.7634 -85.8041 2.6358 0.0000 0.0001

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