GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p111_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322971
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.930678663 Eh

Spin

S^2

S**2 before annihilation = 1.7805

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0055 -1.7989 -0.0001 2.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0432 -60.1986 -78.4944 -2.9806 -0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -553.930678663 Eh
Zero-point correction 0.155231 Eh
Thermal correction to Energy 0.164811 Eh
Thermal correction to Enthalpy 0.165755 Eh
Thermal correction to Gibbs Free Energy 0.119620 Eh
Sum of electronic and zero-point Energies -553.775448 Eh
Sum of electronic and thermal Energies -553.765868 Eh
Sum of electronic and thermal Enthalpies -553.764924 Eh
Sum of electronic and thermal Free Energies -553.811059 Eh

Spin

S^2

S**2 before annihilation = 1.7805

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0055 -1.7989 -0.0001 2.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0433 -60.1986 -78.4944 -2.9806 -0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -554.081925606 Eh

Energy Value Units
HF -554.0819256 Eh

Spin

S^2

S**2 before annihilation = 1.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0339 -1.7873 -0.0001 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5692 -61.3203 -79.9969 -3.1019 -0.0002 -0.0007

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