GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p89_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322632
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: -553.498929783 Eh

Spin

S^2

S**2 before annihilation = 2.0626

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2991 -0.0461 -0.0000 0.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
19.9007 -44.6518 -75.9536 4.2407 0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.498929783 Eh
Zero-point correction 0.153471 Eh
Thermal correction to Energy 0.163548 Eh
Thermal correction to Enthalpy 0.164492 Eh
Thermal correction to Gibbs Free Energy 0.116933 Eh
Sum of electronic and zero-point Energies -553.345459 Eh
Sum of electronic and thermal Energies -553.335382 Eh
Sum of electronic and thermal Enthalpies -553.334437 Eh
Sum of electronic and thermal Free Energies -553.381996 Eh

Spin

S^2

S**2 before annihilation = 2.0626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 -0.0461 -0.0000 0.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
19.9007 -44.6517 -75.9536 4.2407 0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.647335383 Eh

Energy Value Units
HF -553.6473354 Eh

Spin

S^2

S**2 before annihilation = 2.0625

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3386 -0.1174 -0.0000 0.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
19.9849 -45.0266 -76.6089 4.3406 0.0002 -0.0000

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