GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p113_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322685
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.928426570 Eh

Spin

S^2

S**2 before annihilation = 3.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9860 -1.6493 -0.0001 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6914 -60.1691 -78.4997 -0.4563 -0.0004 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.928426570 Eh
Zero-point correction 0.156013 Eh
Thermal correction to Energy 0.165381 Eh
Thermal correction to Enthalpy 0.166326 Eh
Thermal correction to Gibbs Free Energy 0.119952 Eh
Sum of electronic and zero-point Energies -553.772413 Eh
Sum of electronic and thermal Energies -553.763045 Eh
Sum of electronic and thermal Enthalpies -553.762101 Eh
Sum of electronic and thermal Free Energies -553.808475 Eh

Spin

S^2

S**2 before annihilation = 3.7795

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9860 -1.6493 -0.0001 1.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6914 -60.1691 -78.4997 -0.4563 -0.0004 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.079472260 Eh

Energy Value Units
HF -554.0794723 Eh

Spin

S^2

S**2 before annihilation = 3.7794

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0427 -1.6637 -0.0001 1.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2632 -61.3004 -80.0031 -0.4928 -0.0004 -0.0000

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