GENERAL INFO

Title: /Acridine/Acridine-H/Charge_2 q2_p11_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323057
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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.178207052 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.2775 0.0000 1.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
27.4281 -46.5420 -75.7920 0.0001 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.178207052 Eh
Zero-point correction 0.167950 Eh
Thermal correction to Energy 0.177678 Eh
Thermal correction to Enthalpy 0.178622 Eh
Thermal correction to Gibbs Free Energy 0.132173 Eh
Sum of electronic and zero-point Energies -554.010258 Eh
Sum of electronic and thermal Energies -554.000529 Eh
Sum of electronic and thermal Enthalpies -553.999585 Eh
Sum of electronic and thermal Free Energies -554.046035 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.2775 0.0000 1.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
27.4280 -46.5420 -75.7920 0.0001 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.323593678 Eh

Energy Value Units
HF -554.3235937 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.2530 0.0000 1.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
27.9506 -47.0357 -76.5109 0.0001 -0.0001 -0.0000

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