GENERAL INFO

Title: /Acridine/Acridine-H/Charge_2 q2_p9_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323054
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.159180557 Eh

Spin

S^2

S**2 before annihilation = 3.7859

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 1.2555 0.0003 1.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
28.3432 -47.4226 -75.6950 2.3104 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -554.159180557 Eh
Zero-point correction 0.166418 Eh
Thermal correction to Energy 0.176330 Eh
Thermal correction to Enthalpy 0.177275 Eh
Thermal correction to Gibbs Free Energy 0.129805 Eh
Sum of electronic and zero-point Energies -553.992763 Eh
Sum of electronic and thermal Energies -553.982850 Eh
Sum of electronic and thermal Enthalpies -553.981906 Eh
Sum of electronic and thermal Free Energies -554.029376 Eh

Spin

S^2

S**2 before annihilation = 3.7859

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 1.2555 0.0003 1.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
28.3433 -47.4226 -75.6950 2.3104 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -554.304233361 Eh

Energy Value Units
HF -554.3042334 Eh

Spin

S^2

S**2 before annihilation = 3.7858

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 1.2578 0.0002 1.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
28.7944 -47.8032 -76.3942 2.3342 0.0002 -0.0005

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