GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p814_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322577
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.888246553 Eh

Spin

S^2

S**2 before annihilation = 0.7647

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.4429 -0.0003 2.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
74.3459 -26.6979 -74.1825 0.0000 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -552.888246553 Eh
Zero-point correction 0.148963 Eh
Thermal correction to Energy 0.159135 Eh
Thermal correction to Enthalpy 0.160079 Eh
Thermal correction to Gibbs Free Energy 0.113264 Eh
Sum of electronic and zero-point Energies -552.739283 Eh
Sum of electronic and thermal Energies -552.729112 Eh
Sum of electronic and thermal Enthalpies -552.728168 Eh
Sum of electronic and thermal Free Energies -552.774982 Eh

Spin

S^2

S**2 before annihilation = 0.7647

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.4429 -0.0003 2.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
74.3458 -26.6979 -74.1825 0.0000 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -553.034824719 Eh

Energy Value Units
HF -553.0348247 Eh

Spin

S^2

S**2 before annihilation = 0.7651

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.4288 -0.0003 2.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
75.0235 -26.8415 -74.2091 0.0000 0.0005 -0.0005

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