GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p27_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322657
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: -553.480041717 Eh

Spin

S^2

S**2 before annihilation = 2.0166

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9504 1.8238 -0.0001 3.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
24.5818 -45.8246 -76.1830 5.7985 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.480041717 Eh
Zero-point correction 0.152800 Eh
Thermal correction to Energy 0.162685 Eh
Thermal correction to Enthalpy 0.163629 Eh
Thermal correction to Gibbs Free Energy 0.116645 Eh
Sum of electronic and zero-point Energies -553.327242 Eh
Sum of electronic and thermal Energies -553.317357 Eh
Sum of electronic and thermal Enthalpies -553.316413 Eh
Sum of electronic and thermal Free Energies -553.363396 Eh

Spin

S^2

S**2 before annihilation = 2.0166

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9504 1.8238 -0.0001 3.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
24.5817 -45.8246 -76.1830 5.7985 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.628058011 Eh

Energy Value Units
HF -553.628058 Eh

Spin

S^2

S**2 before annihilation = 2.0170

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9237 1.7948 -0.0001 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
24.8013 -46.1181 -76.7966 5.9248 0.0003 0.0001

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