GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p82_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322575
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: -552.880188738 Eh

Spin

S^2

S**2 before annihilation = 0.7698

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4485 1.9618 -0.0001 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
80.4774 -31.4453 -74.1265 -2.8803 -0.0026 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -552.880188738 Eh
Zero-point correction 0.149191 Eh
Thermal correction to Energy 0.159387 Eh
Thermal correction to Enthalpy 0.160331 Eh
Thermal correction to Gibbs Free Energy 0.113360 Eh
Sum of electronic and zero-point Energies -552.730997 Eh
Sum of electronic and thermal Energies -552.720802 Eh
Sum of electronic and thermal Enthalpies -552.719857 Eh
Sum of electronic and thermal Free Energies -552.766829 Eh

Spin

S^2

S**2 before annihilation = 0.7698

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4485 1.9618 -0.0001 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
80.4774 -31.4453 -74.1265 -2.8803 -0.0026 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -553.027131968 Eh

Energy Value Units
HF -553.027132 Eh

Spin

S^2

S**2 before annihilation = 0.7701

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4325 1.8929 -0.0001 1.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
81.0311 -31.4371 -74.1289 -2.9886 -0.0026 0.0009

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