GENERAL INFO

Title: /Acridine/Acridine-H/Charge_2 q2_p9_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323055
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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.186332342 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6641 2.3982 -0.0002 2.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
29.9395 -45.3816 -76.9948 -2.2577 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.186332342 Eh
Zero-point correction 0.166122 Eh
Thermal correction to Energy 0.176028 Eh
Thermal correction to Enthalpy 0.176973 Eh
Thermal correction to Gibbs Free Energy 0.130310 Eh
Sum of electronic and zero-point Energies -554.020210 Eh
Sum of electronic and thermal Energies -554.010304 Eh
Sum of electronic and thermal Enthalpies -554.009360 Eh
Sum of electronic and thermal Free Energies -554.056022 Eh

Spin

S^2

S**2 before annihilation = 0.7664

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6640 2.3982 -0.0002 2.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
29.9395 -45.3816 -76.9948 -2.2577 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.334304089 Eh

Energy Value Units
HF -554.3343041 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6553 2.4028 -0.0002 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
30.1419 -45.7583 -77.6167 -2.2978 0.0007 0.0001

Report data Creative Commons License
This HTML file Creative Commons License