GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p911_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322837
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: -552.835888166 Eh

Spin

S^2

S**2 before annihilation = 3.8897

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5236 -0.6697 -0.0009 0.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
78.7276 -37.9388 -71.5345 2.3995 -0.0021 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -552.835888166 Eh
Zero-point correction 0.150223 Eh
Thermal correction to Energy 0.160153 Eh
Thermal correction to Enthalpy 0.161098 Eh
Thermal correction to Gibbs Free Energy 0.113408 Eh
Sum of electronic and zero-point Energies -552.685665 Eh
Sum of electronic and thermal Energies -552.675735 Eh
Sum of electronic and thermal Enthalpies -552.674791 Eh
Sum of electronic and thermal Free Energies -552.722480 Eh

Spin

S^2

S**2 before annihilation = 3.8897

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5236 -0.6697 -0.0009 0.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
78.7276 -37.9387 -71.5345 2.3995 -0.0021 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -552.977547329 Eh

Energy Value Units
HF -552.9775473 Eh

Spin

S^2

S**2 before annihilation = 3.8862

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5110 -0.6223 -0.0009 0.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
79.7363 -37.8672 -71.7022 2.3660 -0.0019 -0.0023

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