GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p27_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323030
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.203235493 Eh

Spin

S^2

S**2 before annihilation = 2.0161

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5563 3.1449 0.0001 3.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1524 -75.0133 -82.2900 1.0347 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -554.203235493 Eh
Zero-point correction 0.156104 Eh
Thermal correction to Energy 0.165373 Eh
Thermal correction to Enthalpy 0.166318 Eh
Thermal correction to Gibbs Free Energy 0.120450 Eh
Sum of electronic and zero-point Energies -554.047132 Eh
Sum of electronic and thermal Energies -554.037862 Eh
Sum of electronic and thermal Enthalpies -554.036918 Eh
Sum of electronic and thermal Free Energies -554.082785 Eh

Spin

S^2

S**2 before annihilation = 2.0161

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5563 3.1449 0.0001 3.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1524 -75.0133 -82.2900 1.0347 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -554.364967090 Eh

Energy Value Units
HF -554.3649671 Eh

Spin

S^2

S**2 before annihilation = 2.0154

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6383 3.3303 0.0001 3.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3964 -77.2742 -84.9517 1.1795 -0.0002 -0.0004

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