GENERAL INFO

Title: /Acridine/Acridine/Charge_1 q1_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323089
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H9N
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: -555.316849910 Eh

Spin

S^2

S**2 before annihilation = 0.7657

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.0609 -0.0000 2.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5399 -58.9041 -80.1870 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -555.316849910 Eh
Zero-point correction 0.182051 Eh
Thermal correction to Energy 0.191501 Eh
Thermal correction to Enthalpy 0.192445 Eh
Thermal correction to Gibbs Free Energy 0.146554 Eh
Sum of electronic and zero-point Energies -555.134799 Eh
Sum of electronic and thermal Energies -555.125349 Eh
Sum of electronic and thermal Enthalpies -555.124405 Eh
Sum of electronic and thermal Free Energies -555.170296 Eh

Spin

S^2

S**2 before annihilation = 0.7657

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0609 -0.0000 2.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5398 -58.9041 -80.1870 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -555.468749049 Eh

Energy Value Units
HF -555.468749 Eh

Spin

S^2

S**2 before annihilation = 0.7659

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.0935 -0.0000 2.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0159 -59.9162 -81.7025 -0.0000 0.0000 0.0000

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