GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p813_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322955
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.929214159 Eh

Spin

S^2

S**2 before annihilation = 1.7794

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5757 0.7427 0.0005 0.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3100 -59.6861 -78.5098 0.4832 0.0018 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -553.929214159 Eh
Zero-point correction 0.155133 Eh
Thermal correction to Energy 0.164720 Eh
Thermal correction to Enthalpy 0.165665 Eh
Thermal correction to Gibbs Free Energy 0.119560 Eh
Sum of electronic and zero-point Energies -553.774081 Eh
Sum of electronic and thermal Energies -553.764494 Eh
Sum of electronic and thermal Enthalpies -553.763550 Eh
Sum of electronic and thermal Free Energies -553.809654 Eh

Spin

S^2

S**2 before annihilation = 1.7794

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5757 0.7428 0.0005 0.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3100 -59.6861 -78.5098 0.4832 0.0018 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -554.080423376 Eh

Energy Value Units
HF -554.0804234 Eh

Spin

S^2

S**2 before annihilation = 1.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6061 0.7225 0.0005 0.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8641 -60.7848 -80.0172 0.5037 0.0020 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License