GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p89_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322684
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: -553.967981568 Eh

Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2987 0.4102 0.0001 1.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7300 -60.3466 -78.2781 5.6874 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.967981568 Eh
Zero-point correction 0.156646 Eh
Thermal correction to Energy 0.166135 Eh
Thermal correction to Enthalpy 0.167079 Eh
Thermal correction to Gibbs Free Energy 0.121214 Eh
Sum of electronic and zero-point Energies -553.811335 Eh
Sum of electronic and thermal Energies -553.801846 Eh
Sum of electronic and thermal Enthalpies -553.800902 Eh
Sum of electronic and thermal Free Energies -553.846768 Eh

Spin

S^2

S**2 before annihilation = 0.7658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2987 0.4102 0.0001 1.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7300 -60.3466 -78.2781 5.6874 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.122231652 Eh

Energy Value Units
HF -554.1222317 Eh

Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4088 0.3364 0.0001 1.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3939 -61.6001 -79.8339 6.1215 -0.0001 0.0000

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