GENERAL INFO

Title: /Acridine/Acridine-H/Charge_3 q3_p2_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323052
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: 3 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.531111240 Eh

Spin

S^2

S**2 before annihilation = 2.1815

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 2.9176 -0.0000 2.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
75.4545 -35.1099 -72.4229 -1.9552 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.531111240 Eh
Zero-point correction 0.163002 Eh
Thermal correction to Energy 0.173592 Eh
Thermal correction to Enthalpy 0.174537 Eh
Thermal correction to Gibbs Free Energy 0.125950 Eh
Sum of electronic and zero-point Energies -553.368110 Eh
Sum of electronic and thermal Energies -553.357519 Eh
Sum of electronic and thermal Enthalpies -553.356575 Eh
Sum of electronic and thermal Free Energies -553.405161 Eh

Spin

S^2

S**2 before annihilation = 2.1815

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 2.9176 -0.0000 2.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
75.4545 -35.1099 -72.4229 -1.9552 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.673024218 Eh

Energy Value Units
HF -553.6730242 Eh

Spin

S^2

S**2 before annihilation = 2.1925

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2059 2.9032 -0.0000 2.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
76.5329 -35.1063 -72.5651 -1.8930 -0.0001 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License