GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p911_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322620
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.493678081 Eh

Spin

S^2

S**2 before annihilation = 2.0746

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3142 -1.1111 0.0000 1.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
32.2417 -48.1147 -76.1017 -0.9720 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.493678081 Eh
Zero-point correction 0.152686 Eh
Thermal correction to Energy 0.162653 Eh
Thermal correction to Enthalpy 0.163598 Eh
Thermal correction to Gibbs Free Energy 0.116480 Eh
Sum of electronic and zero-point Energies -553.340992 Eh
Sum of electronic and thermal Energies -553.331025 Eh
Sum of electronic and thermal Enthalpies -553.330080 Eh
Sum of electronic and thermal Free Energies -553.377198 Eh

Spin

S^2

S**2 before annihilation = 2.0746

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3142 -1.1111 0.0000 1.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
32.2416 -48.1147 -76.1017 -0.9720 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.641151516 Eh

Energy Value Units
HF -553.6411515 Eh

Spin

S^2

S**2 before annihilation = 2.0715

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3197 -1.1195 0.0000 1.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
32.5020 -48.4472 -76.7080 -1.0641 0.0002 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License