GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p211_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322927
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: -553.491296358 Eh

Spin

S^2

S**2 before annihilation = 2.0829

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1296 1.5126 0.0001 1.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
31.9402 -48.4225 -76.1227 1.3803 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.491296358 Eh
Zero-point correction 0.152409 Eh
Thermal correction to Energy 0.162438 Eh
Thermal correction to Enthalpy 0.163382 Eh
Thermal correction to Gibbs Free Energy 0.116158 Eh
Sum of electronic and zero-point Energies -553.338888 Eh
Sum of electronic and thermal Energies -553.328859 Eh
Sum of electronic and thermal Enthalpies -553.327915 Eh
Sum of electronic and thermal Free Energies -553.375138 Eh

Spin

S^2

S**2 before annihilation = 2.0829

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1296 1.5127 0.0001 1.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
31.9402 -48.4225 -76.1227 1.3804 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.639121695 Eh

Energy Value Units
HF -553.6391217 Eh

Spin

S^2

S**2 before annihilation = 2.0812

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1259 1.4539 0.0001 1.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
32.1743 -48.7392 -76.7145 1.4759 -0.0000 0.0000

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