GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p27_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322887
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: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.835642893 Eh

Spin

S^2

S**2 before annihilation = 3.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1769 2.2469 -0.0001 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
73.3477 -34.1823 -72.8211 6.8695 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.835642893 Eh
Zero-point correction 0.148918 Eh
Thermal correction to Energy 0.159347 Eh
Thermal correction to Enthalpy 0.160291 Eh
Thermal correction to Gibbs Free Energy 0.111847 Eh
Sum of electronic and zero-point Energies -552.686725 Eh
Sum of electronic and thermal Energies -552.676296 Eh
Sum of electronic and thermal Enthalpies -552.675352 Eh
Sum of electronic and thermal Free Energies -552.723796 Eh

Spin

S^2

S**2 before annihilation = 3.7661

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1769 2.2469 -0.0001 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
73.3477 -34.1823 -72.8211 6.8695 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.980550381 Eh

Energy Value Units
HF -552.9805504 Eh

Spin

S^2

S**2 before annihilation = 3.7672

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2551 2.1536 -0.0001 3.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
74.0529 -33.9840 -72.8974 6.8769 -0.0004 0.0001

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