GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p111_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323023
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: -554.207917051 Eh

Spin

S^2

S**2 before annihilation = 2.0298

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8034 -1.5482 0.0000 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2004 -74.4773 -82.2655 -2.7292 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.207917051 Eh
Zero-point correction 0.156376 Eh
Thermal correction to Energy 0.165632 Eh
Thermal correction to Enthalpy 0.166576 Eh
Thermal correction to Gibbs Free Energy 0.120706 Eh
Sum of electronic and zero-point Energies -554.051541 Eh
Sum of electronic and thermal Energies -554.042285 Eh
Sum of electronic and thermal Enthalpies -554.041341 Eh
Sum of electronic and thermal Free Energies -554.087211 Eh

Spin

S^2

S**2 before annihilation = 2.0298

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8034 -1.5482 0.0000 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2003 -74.4773 -82.2655 -2.7291 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.369500520 Eh

Energy Value Units
HF -554.3695005 Eh

Spin

S^2

S**2 before annihilation = 2.0274

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8886 -1.5691 0.0000 1.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4079 -76.7518 -84.9399 -3.0341 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License