GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p913_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322721
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.207333661 Eh

Spin

S^2

S**2 before annihilation = 2.0295

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2954 -0.0000 0.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4583 -76.5968 -82.2764 -0.0000 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.207333661 Eh
Zero-point correction 0.156417 Eh
Thermal correction to Energy 0.165664 Eh
Thermal correction to Enthalpy 0.166608 Eh
Thermal correction to Gibbs Free Energy 0.120751 Eh
Sum of electronic and zero-point Energies -554.050917 Eh
Sum of electronic and thermal Energies -554.041670 Eh
Sum of electronic and thermal Enthalpies -554.040725 Eh
Sum of electronic and thermal Free Energies -554.086582 Eh

Spin

S^2

S**2 before annihilation = 2.0295

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2954 -0.0000 0.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4583 -76.5968 -82.2764 -0.0000 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.368892957 Eh

Energy Value Units
HF -554.368893 Eh

Spin

S^2

S**2 before annihilation = 2.0270

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2063 -0.0000 0.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9647 -79.2220 -84.9645 -0.0000 -0.0002 -0.0001

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