GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p89_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322960
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: -553.923015343 Eh

Spin

S^2

S**2 before annihilation = 3.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8991 0.6551 -0.0000 1.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5487 -60.3639 -78.5524 4.9049 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.923015343 Eh
Zero-point correction 0.156257 Eh
Thermal correction to Energy 0.165630 Eh
Thermal correction to Enthalpy 0.166575 Eh
Thermal correction to Gibbs Free Energy 0.120185 Eh
Sum of electronic and zero-point Energies -553.766758 Eh
Sum of electronic and thermal Energies -553.757385 Eh
Sum of electronic and thermal Enthalpies -553.756441 Eh
Sum of electronic and thermal Free Energies -553.802831 Eh

Spin

S^2

S**2 before annihilation = 3.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8991 0.6551 -0.0000 1.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5487 -60.3639 -78.5524 4.9049 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.073553061 Eh

Energy Value Units
HF -554.0735531 Eh

Spin

S^2

S**2 before annihilation = 3.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9197 0.6391 -0.0000 1.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0307 -61.4268 -80.0443 5.0598 -0.0001 0.0001

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