GENERAL INFO

Title: /Acridine/Acridine-H/Charge_0 q0_p11_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323083
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.896528376 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.0210 -0.0000 1.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3998 -75.2261 -83.1029 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.896528376 Eh
Zero-point correction 0.169590 Eh
Thermal correction to Energy 0.178850 Eh
Thermal correction to Enthalpy 0.179794 Eh
Thermal correction to Gibbs Free Energy 0.134263 Eh
Sum of electronic and zero-point Energies -554.726938 Eh
Sum of electronic and thermal Energies -554.717678 Eh
Sum of electronic and thermal Enthalpies -554.716734 Eh
Sum of electronic and thermal Free Energies -554.762265 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.0210 -0.0000 1.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3998 -75.2261 -83.1029 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -555.058397025 Eh

Energy Value Units
HF -555.058397 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.0031 -0.0000 1.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0513 -77.5375 -85.7986 -0.0000 0.0000 0.0000

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