GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p213_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322925
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: -553.479563881 Eh

Spin

S^2

S**2 before annihilation = 2.4273

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2367 2.2159 -0.0001 2.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
29.3803 -49.8278 -74.9297 0.3522 -0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.479563881 Eh
Zero-point correction 0.154895 Eh
Thermal correction to Energy 0.164537 Eh
Thermal correction to Enthalpy 0.165482 Eh
Thermal correction to Gibbs Free Energy 0.118810 Eh
Sum of electronic and zero-point Energies -553.324669 Eh
Sum of electronic and thermal Energies -553.315026 Eh
Sum of electronic and thermal Enthalpies -553.314082 Eh
Sum of electronic and thermal Free Energies -553.360754 Eh

Spin

S^2

S**2 before annihilation = 2.4273

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2367 2.2158 -0.0001 2.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
29.3802 -49.8278 -74.9297 0.3522 -0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.624510074 Eh

Energy Value Units
HF -553.6245101 Eh

Spin

S^2

S**2 before annihilation = 2.4225

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2312 2.2047 -0.0001 2.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
29.9782 -50.2560 -75.6264 0.3711 -0.0004 0.0003

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