GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p814_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322953
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.928365272 Eh

Spin

S^2

S**2 before annihilation = 1.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.0067 -0.0001 1.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4761 -56.4999 -78.5130 -0.0000 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.928365272 Eh
Zero-point correction 0.154966 Eh
Thermal correction to Energy 0.164550 Eh
Thermal correction to Enthalpy 0.165495 Eh
Thermal correction to Gibbs Free Energy 0.119443 Eh
Sum of electronic and zero-point Energies -553.773399 Eh
Sum of electronic and thermal Energies -553.763815 Eh
Sum of electronic and thermal Enthalpies -553.762871 Eh
Sum of electronic and thermal Free Energies -553.808923 Eh

Spin

S^2

S**2 before annihilation = 1.7792

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0067 -0.0001 1.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4761 -56.4999 -78.5130 -0.0000 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.079482516 Eh

Energy Value Units
HF -554.0794825 Eh

Spin

S^2

S**2 before annihilation = 1.7787

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.0219 -0.0001 1.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3800 -57.3819 -80.0135 0.0000 0.0000 -0.0002

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