GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p17_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322642
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: -553.475802074 Eh

Spin

S^2

S**2 before annihilation = 2.0180

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1912 -0.0003 3.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
10.6643 -42.7095 -74.9595 0.0000 0.0003 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -553.475802074 Eh
Zero-point correction 0.150920 Eh
Thermal correction to Energy 0.160867 Eh
Thermal correction to Enthalpy 0.161811 Eh
Thermal correction to Gibbs Free Energy 0.114545 Eh
Sum of electronic and zero-point Energies -553.324882 Eh
Sum of electronic and thermal Energies -553.314935 Eh
Sum of electronic and thermal Enthalpies -553.313991 Eh
Sum of electronic and thermal Free Energies -553.361257 Eh

Spin

S^2

S**2 before annihilation = 2.0180

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1912 -0.0003 3.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
10.6643 -42.7095 -74.9595 0.0000 0.0003 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -553.621392591 Eh

Energy Value Units
HF -553.6213926 Eh

Spin

S^2

S**2 before annihilation = 2.0168

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1856 -0.0003 3.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
11.2200 -43.0583 -75.6799 0.0000 0.0003 0.0009

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