GENERAL INFO

Title: /Acridine/Acridine-H/Charge_2 q2_p2_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323063
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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.178003988 Eh

Spin

S^2

S**2 before annihilation = 0.7667

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0264 1.4214 -0.0003 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
31.1541 -46.4482 -77.0216 3.5067 0.0012 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -554.178003988 Eh
Zero-point correction 0.166082 Eh
Thermal correction to Energy 0.176008 Eh
Thermal correction to Enthalpy 0.176952 Eh
Thermal correction to Gibbs Free Energy 0.130254 Eh
Sum of electronic and zero-point Energies -554.011922 Eh
Sum of electronic and thermal Energies -554.001996 Eh
Sum of electronic and thermal Enthalpies -554.001052 Eh
Sum of electronic and thermal Free Energies -554.047750 Eh

Spin

S^2

S**2 before annihilation = 0.7667

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0265 1.4214 -0.0003 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
31.1541 -46.4482 -77.0216 3.5067 0.0012 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -554.326171128 Eh

Energy Value Units
HF -554.3261711 Eh

Spin

S^2

S**2 before annihilation = 0.7667

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0124 1.3828 -0.0003 2.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
31.3314 -46.7933 -77.6348 3.5789 0.0013 0.0008

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