GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p17_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322689
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: -553.930897930 Eh

Spin

S^2

S**2 before annihilation = 3.7693

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8838 -0.0000 2.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9898 -57.4564 -78.5126 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.930897930 Eh
Zero-point correction 0.155594 Eh
Thermal correction to Energy 0.164979 Eh
Thermal correction to Enthalpy 0.165924 Eh
Thermal correction to Gibbs Free Energy 0.119550 Eh
Sum of electronic and zero-point Energies -553.775304 Eh
Sum of electronic and thermal Energies -553.765919 Eh
Sum of electronic and thermal Enthalpies -553.764974 Eh
Sum of electronic and thermal Free Energies -553.811348 Eh

Spin

S^2

S**2 before annihilation = 3.7693

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8838 -0.0000 2.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9898 -57.4564 -78.5126 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.082171541 Eh

Energy Value Units
HF -554.0821715 Eh

Spin

S^2

S**2 before annihilation = 3.7698

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.9594 -0.0000 2.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8234 -58.3883 -80.0099 0.0000 -0.0000 0.0000

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