GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p913_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322841
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: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.847547248 Eh

Spin

S^2

S**2 before annihilation = 3.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6671 -1.5621 -0.0016 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
78.8676 -36.2641 -72.7468 -3.3690 -0.0015 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.847547248 Eh
Zero-point correction 0.148968 Eh
Thermal correction to Energy 0.159521 Eh
Thermal correction to Enthalpy 0.160465 Eh
Thermal correction to Gibbs Free Energy 0.111768 Eh
Sum of electronic and zero-point Energies -552.698580 Eh
Sum of electronic and thermal Energies -552.688026 Eh
Sum of electronic and thermal Enthalpies -552.687082 Eh
Sum of electronic and thermal Free Energies -552.735780 Eh

Spin

S^2

S**2 before annihilation = 3.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6671 -1.5621 -0.0016 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
78.8676 -36.2641 -72.7468 -3.3689 -0.0015 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.992282577 Eh

Energy Value Units
HF -552.9922826 Eh

Spin

S^2

S**2 before annihilation = 3.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6937 -1.5454 -0.0015 2.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
79.6075 -36.0751 -72.8305 -3.5003 -0.0015 0.0001

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