GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p81_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322907
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: -553.477128298 Eh

Spin

S^2

S**2 before annihilation = 2.1509

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0247 2.3584 -0.0002 2.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
10.7120 -42.6545 -74.9516 5.4503 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.477128298 Eh
Zero-point correction 0.153047 Eh
Thermal correction to Energy 0.163255 Eh
Thermal correction to Enthalpy 0.164199 Eh
Thermal correction to Gibbs Free Energy 0.116192 Eh
Sum of electronic and zero-point Energies -553.324081 Eh
Sum of electronic and thermal Energies -553.313873 Eh
Sum of electronic and thermal Enthalpies -553.312929 Eh
Sum of electronic and thermal Free Energies -553.360936 Eh

Spin

S^2

S**2 before annihilation = 2.1509

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0248 2.3584 -0.0002 2.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
10.7120 -42.6545 -74.9516 5.4503 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.622570504 Eh

Energy Value Units
HF -553.6225705 Eh

Spin

S^2

S**2 before annihilation = 2.1537

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 2.3444 -0.0002 2.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
11.2716 -42.9888 -75.6665 5.4749 -0.0000 0.0002

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