GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p28_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322704
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: -553.926572556 Eh

Spin

S^2

S**2 before annihilation = 1.7765

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4795 2.5176 0.0001 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4145 -60.4455 -78.5219 -3.7112 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.926572556 Eh
Zero-point correction 0.155513 Eh
Thermal correction to Energy 0.164990 Eh
Thermal correction to Enthalpy 0.165934 Eh
Thermal correction to Gibbs Free Energy 0.120022 Eh
Sum of electronic and zero-point Energies -553.771060 Eh
Sum of electronic and thermal Energies -553.761583 Eh
Sum of electronic and thermal Enthalpies -553.760639 Eh
Sum of electronic and thermal Free Energies -553.806551 Eh

Spin

S^2

S**2 before annihilation = 1.7765

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4795 2.5176 0.0001 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4145 -60.4455 -78.5219 -3.7112 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.077894241 Eh

Energy Value Units
HF -554.0778942 Eh

Spin

S^2

S**2 before annihilation = 1.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4928 2.5568 0.0001 2.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9007 -61.5330 -80.0167 -3.8807 -0.0005 -0.0003

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