GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p29_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322604
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: -552.843108882 Eh

Spin

S^2

S**2 before annihilation = 3.7863

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4542 3.1075 -0.0002 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
79.3068 -36.4763 -72.7348 -1.0155 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -552.843108882 Eh
Zero-point correction 0.148788 Eh
Thermal correction to Energy 0.159428 Eh
Thermal correction to Enthalpy 0.160372 Eh
Thermal correction to Gibbs Free Energy 0.111360 Eh
Sum of electronic and zero-point Energies -552.694320 Eh
Sum of electronic and thermal Energies -552.683681 Eh
Sum of electronic and thermal Enthalpies -552.682736 Eh
Sum of electronic and thermal Free Energies -552.731749 Eh

Spin

S^2

S**2 before annihilation = 3.7863

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4542 3.1075 -0.0002 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
79.3068 -36.4763 -72.7348 -1.0155 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -552.987871650 Eh

Energy Value Units
HF -552.9878716 Eh

Spin

S^2

S**2 before annihilation = 3.7855

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3889 3.0947 -0.0002 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
80.1928 -36.2978 -72.8013 -0.8086 0.0000 0.0003

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