GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p213_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323038
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.201506584 Eh

Spin

S^2

S**2 before annihilation = 2.0078

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6893 1.8623 -0.0000 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1123 -76.8263 -82.2896 0.1950 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.201506584 Eh
Zero-point correction 0.156458 Eh
Thermal correction to Energy 0.165734 Eh
Thermal correction to Enthalpy 0.166678 Eh
Thermal correction to Gibbs Free Energy 0.120756 Eh
Sum of electronic and zero-point Energies -554.045049 Eh
Sum of electronic and thermal Energies -554.035773 Eh
Sum of electronic and thermal Enthalpies -554.034829 Eh
Sum of electronic and thermal Free Energies -554.080751 Eh

Spin

S^2

S**2 before annihilation = 2.0078

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6893 1.8623 -0.0000 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1124 -76.8263 -82.2896 0.1950 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.363225321 Eh

Energy Value Units
HF -554.3632253 Eh

Spin

S^2

S**2 before annihilation = 2.0082

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7098 1.9296 -0.0000 2.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5733 -79.4088 -84.9642 0.2338 0.0000 0.0002

Report data Creative Commons License
This HTML file Creative Commons License