GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p213_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322873
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: -552.844612832 Eh

Spin

S^2

S**2 before annihilation = 3.8066

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9424 2.7024 0.0002 2.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
81.5029 -36.7687 -72.7669 -1.3027 -0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -552.844612832 Eh
Zero-point correction 0.148067 Eh
Thermal correction to Energy 0.158817 Eh
Thermal correction to Enthalpy 0.159761 Eh
Thermal correction to Gibbs Free Energy 0.110815 Eh
Sum of electronic and zero-point Energies -552.696546 Eh
Sum of electronic and thermal Energies -552.685796 Eh
Sum of electronic and thermal Enthalpies -552.684852 Eh
Sum of electronic and thermal Free Energies -552.733798 Eh

Spin

S^2

S**2 before annihilation = 3.8066

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9424 2.7024 0.0002 2.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
81.5029 -36.7687 -72.7669 -1.3027 -0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -552.989856199 Eh

Energy Value Units
HF -552.9898562 Eh

Spin

S^2

S**2 before annihilation = 3.8068

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0343 2.6449 0.0002 2.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
82.0934 -36.5280 -72.8543 -1.3227 -0.0006 0.0004

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