GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p113_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322686
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.925346617 Eh

Spin

S^2

S**2 before annihilation = 1.7905

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4732 -1.8788 -0.0012 2.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9324 -60.1486 -78.4976 -1.1188 -0.0025 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -553.925346617 Eh
Zero-point correction 0.154260 Eh
Thermal correction to Energy 0.163522 Eh
Thermal correction to Enthalpy 0.164466 Eh
Thermal correction to Gibbs Free Energy 0.118914 Eh
Sum of electronic and zero-point Energies -553.771087 Eh
Sum of electronic and thermal Energies -553.761825 Eh
Sum of electronic and thermal Enthalpies -553.760881 Eh
Sum of electronic and thermal Free Energies -553.806433 Eh

Spin

S^2

S**2 before annihilation = 1.7905

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4732 -1.8788 -0.0012 2.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9324 -60.1486 -78.4976 -1.1188 -0.0025 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -554.076608385 Eh

Energy Value Units
HF -554.0766084 Eh

Spin

S^2

S**2 before annihilation = 1.7898

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5177 -1.8712 -0.0011 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5233 -61.2868 -80.0030 -1.1419 -0.0024 -0.0013

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