GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p17_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322595
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.894081734 Eh

Spin

S^2

S**2 before annihilation = 0.7694

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.6933 0.0003 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
74.3470 -27.9227 -74.1440 -0.0000 -0.0001 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -552.894081734 Eh
Zero-point correction 0.148843 Eh
Thermal correction to Energy 0.158966 Eh
Thermal correction to Enthalpy 0.159911 Eh
Thermal correction to Gibbs Free Energy 0.113201 Eh
Sum of electronic and zero-point Energies -552.745239 Eh
Sum of electronic and thermal Energies -552.735115 Eh
Sum of electronic and thermal Enthalpies -552.734171 Eh
Sum of electronic and thermal Free Energies -552.780881 Eh

Spin

S^2

S**2 before annihilation = 0.7694

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.6933 0.0003 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
74.3469 -27.9227 -74.1440 -0.0000 -0.0001 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -553.040826787 Eh

Energy Value Units
HF -553.0408268 Eh

Spin

S^2

S**2 before annihilation = 0.7698

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.6490 0.0003 1.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
75.0310 -28.0594 -74.1656 -0.0000 -0.0001 -0.0017

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