GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p16_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322636
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.480041598 Eh

Spin

S^2

S**2 before annihilation = 2.0166

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9503 1.8232 0.0001 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
24.5824 -45.8246 -76.1830 -5.7968 0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.480041598 Eh
Zero-point correction 0.152800 Eh
Thermal correction to Energy 0.162685 Eh
Thermal correction to Enthalpy 0.163629 Eh
Thermal correction to Gibbs Free Energy 0.116646 Eh
Sum of electronic and zero-point Energies -553.327241 Eh
Sum of electronic and thermal Energies -553.317357 Eh
Sum of electronic and thermal Enthalpies -553.316412 Eh
Sum of electronic and thermal Free Energies -553.363396 Eh

Spin

S^2

S**2 before annihilation = 2.0166

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9503 1.8232 0.0001 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
24.5824 -45.8246 -76.1830 -5.7968 0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.628057841 Eh

Energy Value Units
HF -553.6280578 Eh

Spin

S^2

S**2 before annihilation = 2.0170

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9236 1.7942 0.0001 3.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
24.8019 -46.1180 -76.7966 -5.9231 0.0003 -0.0000

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