GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p211_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322711
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: -553.930358820 Eh

Spin

S^2

S**2 before annihilation = 3.7837

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 2.0402 -0.0001 2.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4479 -63.3617 -78.4986 -1.8526 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.930358820 Eh
Zero-point correction 0.156321 Eh
Thermal correction to Energy 0.165680 Eh
Thermal correction to Enthalpy 0.166625 Eh
Thermal correction to Gibbs Free Energy 0.120216 Eh
Sum of electronic and zero-point Energies -553.774038 Eh
Sum of electronic and thermal Energies -553.764679 Eh
Sum of electronic and thermal Enthalpies -553.763734 Eh
Sum of electronic and thermal Free Energies -553.810143 Eh

Spin

S^2

S**2 before annihilation = 3.7837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 2.0402 -0.0001 2.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4479 -63.3617 -78.4986 -1.8526 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.081292435 Eh

Energy Value Units
HF -554.0812924 Eh

Spin

S^2

S**2 before annihilation = 3.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0894 2.0525 -0.0001 2.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6285 -64.6501 -79.9977 -1.9214 0.0001 0.0001

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