GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p811_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322899
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: -553.479824493 Eh

Spin

S^2

S**2 before annihilation = 2.1658

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0622 0.9011 -0.0001 1.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
20.4763 -45.5498 -74.9379 2.1733 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.479824493 Eh
Zero-point correction 0.154403 Eh
Thermal correction to Energy 0.164141 Eh
Thermal correction to Enthalpy 0.165086 Eh
Thermal correction to Gibbs Free Energy 0.118256 Eh
Sum of electronic and zero-point Energies -553.325421 Eh
Sum of electronic and thermal Energies -553.315683 Eh
Sum of electronic and thermal Enthalpies -553.314739 Eh
Sum of electronic and thermal Free Energies -553.361568 Eh

Spin

S^2

S**2 before annihilation = 2.1658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0622 0.9011 -0.0001 1.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
20.4763 -45.5498 -74.9379 2.1734 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.624892365 Eh

Energy Value Units
HF -553.6248924 Eh

Spin

S^2

S**2 before annihilation = 2.1678

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0400 0.8694 -0.0001 1.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
21.0547 -45.9736 -75.6526 2.1910 0.0001 -0.0001

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