GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p911_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322672
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: -553.935775821 Eh

Spin

S^2

S**2 before annihilation = 0.8771

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8400 -0.6592 0.0001 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8357 -61.0521 -79.7069 -0.0420 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.935775821 Eh
Zero-point correction 0.153653 Eh
Thermal correction to Energy 0.163632 Eh
Thermal correction to Enthalpy 0.164576 Eh
Thermal correction to Gibbs Free Energy 0.117838 Eh
Sum of electronic and zero-point Energies -553.782123 Eh
Sum of electronic and thermal Energies -553.772144 Eh
Sum of electronic and thermal Enthalpies -553.771199 Eh
Sum of electronic and thermal Free Energies -553.817938 Eh

Spin

S^2

S**2 before annihilation = 0.8771

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8400 -0.6592 0.0001 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8357 -61.0521 -79.7069 -0.0420 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.089462703 Eh

Energy Value Units
HF -554.0894627 Eh

Spin

S^2

S**2 before annihilation = 0.8716

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8662 -0.6531 0.0001 1.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4761 -62.0966 -81.0920 -0.0993 0.0002 0.0000

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