GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p811_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322682
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: -553.932908869 Eh

Spin

S^2

S**2 before annihilation = 1.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 0.6445 -0.0001 1.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6224 -59.8119 -78.4904 2.6516 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.932908869 Eh
Zero-point correction 0.155710 Eh
Thermal correction to Energy 0.165157 Eh
Thermal correction to Enthalpy 0.166102 Eh
Thermal correction to Gibbs Free Energy 0.120232 Eh
Sum of electronic and zero-point Energies -553.777198 Eh
Sum of electronic and thermal Energies -553.767751 Eh
Sum of electronic and thermal Enthalpies -553.766807 Eh
Sum of electronic and thermal Free Energies -553.812677 Eh

Spin

S^2

S**2 before annihilation = 1.7721

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 0.6445 -0.0001 1.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6225 -59.8119 -78.4904 2.6516 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.083849550 Eh

Energy Value Units
HF -554.0838495 Eh

Spin

S^2

S**2 before annihilation = 1.7718

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0834 0.6208 -0.0001 1.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1747 -60.9003 -79.9927 2.7676 0.0001 -0.0001

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