GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p113_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322587
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.863641343 Eh

Spin

S^2

S**2 before annihilation = 3.7836

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8340 -2.0929 -0.0000 2.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
76.2281 -34.1137 -72.6948 -3.2289 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.863641343 Eh
Zero-point correction 0.149260 Eh
Thermal correction to Energy 0.159689 Eh
Thermal correction to Enthalpy 0.160633 Eh
Thermal correction to Gibbs Free Energy 0.112353 Eh
Sum of electronic and zero-point Energies -552.714381 Eh
Sum of electronic and thermal Energies -552.703952 Eh
Sum of electronic and thermal Enthalpies -552.703008 Eh
Sum of electronic and thermal Free Energies -552.751289 Eh

Spin

S^2

S**2 before annihilation = 3.7836

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8340 -2.0929 -0.0000 2.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
76.2282 -34.1137 -72.6948 -3.2289 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.007840726 Eh

Energy Value Units
HF -553.0078407 Eh

Spin

S^2

S**2 before annihilation = 3.7841

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9119 -2.1008 -0.0000 2.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
77.0392 -33.9644 -72.7815 -3.1463 0.0000 -0.0001

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