GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p913_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322663
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.935302040 Eh

Spin

S^2

S**2 before annihilation = 3.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.3333 -0.0001 0.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3892 -62.9156 -78.5010 -0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.935302040 Eh
Zero-point correction 0.156173 Eh
Thermal correction to Energy 0.165508 Eh
Thermal correction to Enthalpy 0.166452 Eh
Thermal correction to Gibbs Free Energy 0.120117 Eh
Sum of electronic and zero-point Energies -553.779129 Eh
Sum of electronic and thermal Energies -553.769794 Eh
Sum of electronic and thermal Enthalpies -553.768850 Eh
Sum of electronic and thermal Free Energies -553.815185 Eh

Spin

S^2

S**2 before annihilation = 3.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3333 -0.0001 0.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3892 -62.9156 -78.5010 -0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.086178278 Eh

Energy Value Units
HF -554.0861783 Eh

Spin

S^2

S**2 before annihilation = 3.7771

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2958 -0.0001 0.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6318 -64.2089 -80.0108 -0.0000 -0.0001 -0.0001

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