GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p82_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322901
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.480898802 Eh

Spin

S^2

S**2 before annihilation = 2.0187

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9820 1.0486 -0.0001 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0518 -45.3790 -76.1780 -1.3866 -0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.480898802 Eh
Zero-point correction 0.152948 Eh
Thermal correction to Energy 0.162814 Eh
Thermal correction to Enthalpy 0.163758 Eh
Thermal correction to Gibbs Free Energy 0.116800 Eh
Sum of electronic and zero-point Energies -553.327951 Eh
Sum of electronic and thermal Energies -553.318085 Eh
Sum of electronic and thermal Enthalpies -553.317141 Eh
Sum of electronic and thermal Free Energies -553.364099 Eh

Spin

S^2

S**2 before annihilation = 2.0187

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9820 1.0486 -0.0001 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0518 -45.3790 -76.1780 -1.3865 -0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.628844190 Eh

Energy Value Units
HF -553.6288442 Eh

Spin

S^2

S**2 before annihilation = 2.0190

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9460 0.9943 -0.0001 3.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
24.2792 -45.6700 -76.7921 -1.4066 -0.0006 0.0002

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