GENERAL INFO

Title: /Acridine/Acridine-H/Charge_1 q1_p1_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323068
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: -554.624124022 Eh

Spin

S^2

S**2 before annihilation = 2.0190

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9529 2.4927 -0.0000 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7044 -58.2996 -79.3500 -2.5881 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.624124022 Eh
Zero-point correction 0.168838 Eh
Thermal correction to Energy 0.178253 Eh
Thermal correction to Enthalpy 0.179198 Eh
Thermal correction to Gibbs Free Energy 0.133012 Eh
Sum of electronic and zero-point Energies -554.455286 Eh
Sum of electronic and thermal Energies -554.445871 Eh
Sum of electronic and thermal Enthalpies -554.444926 Eh
Sum of electronic and thermal Free Energies -554.491112 Eh

Spin

S^2

S**2 before annihilation = 2.0190

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9529 2.4927 -0.0000 2.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7043 -58.2996 -79.3500 -2.5881 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.775693129 Eh

Energy Value Units
HF -554.7756931 Eh

Spin

S^2

S**2 before annihilation = 2.0192

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9866 2.5483 -0.0000 2.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3618 -59.2765 -80.8555 -2.7403 0.0000 0.0000

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