GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p21_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322601
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: -552.867508995 Eh

Spin

S^2

S**2 before annihilation = 0.8275

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 4.1106 0.1010 4.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
70.6080 -35.2377 -71.8109 -4.8457 0.3313 -0.4760

JOB |

Energies

Energy Value Units
SCF Done: -552.867508995 Eh
Zero-point correction 0.151424 Eh
Thermal correction to Energy 0.161710 Eh
Thermal correction to Enthalpy 0.162654 Eh
Thermal correction to Gibbs Free Energy 0.115139 Eh
Sum of electronic and zero-point Energies -552.716085 Eh
Sum of electronic and thermal Energies -552.705799 Eh
Sum of electronic and thermal Enthalpies -552.704855 Eh
Sum of electronic and thermal Free Energies -552.752370 Eh

Spin

S^2

S**2 before annihilation = 0.8275

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 4.1106 0.1010 4.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
70.6080 -35.2377 -71.8109 -4.8457 0.3313 -0.4760

JOB |

Energies

Energy Value Units
SCF Done: -553.012777847 Eh

Energy Value Units
HF -553.0127778 Eh

Spin

S^2

S**2 before annihilation = 0.8268

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0512 4.0448 0.1005 4.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
71.5737 -35.2470 -71.9145 -4.7954 0.2783 -0.4520

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