GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p29_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322709
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.931814499 Eh

Spin

S^2

S**2 before annihilation = 3.7829

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1218 2.0590 -0.0001 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4931 -63.5258 -78.5103 -3.8862 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.931814499 Eh
Zero-point correction 0.156114 Eh
Thermal correction to Energy 0.165461 Eh
Thermal correction to Enthalpy 0.166405 Eh
Thermal correction to Gibbs Free Energy 0.120043 Eh
Sum of electronic and zero-point Energies -553.775700 Eh
Sum of electronic and thermal Energies -553.766354 Eh
Sum of electronic and thermal Enthalpies -553.765410 Eh
Sum of electronic and thermal Free Energies -553.811772 Eh

Spin

S^2

S**2 before annihilation = 3.7829

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1218 2.0590 -0.0001 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4931 -63.5258 -78.5103 -3.8863 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.082811113 Eh

Energy Value Units
HF -554.0828111 Eh

Spin

S^2

S**2 before annihilation = 3.7826

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1258 2.0794 -0.0001 2.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.6969 -64.8073 -80.0079 -4.0353 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License