GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p17_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323016
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.206969562 Eh

Spin

S^2

S**2 before annihilation = 2.0239

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8686 0.0001 2.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9807 -72.3831 -82.2816 0.0000 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.206969562 Eh
Zero-point correction 0.155999 Eh
Thermal correction to Energy 0.165266 Eh
Thermal correction to Enthalpy 0.166211 Eh
Thermal correction to Gibbs Free Energy 0.120384 Eh
Sum of electronic and zero-point Energies -554.050971 Eh
Sum of electronic and thermal Energies -554.041703 Eh
Sum of electronic and thermal Enthalpies -554.040759 Eh
Sum of electronic and thermal Free Energies -554.086586 Eh

Spin

S^2

S**2 before annihilation = 2.0239

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8686 0.0001 2.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9807 -72.3831 -82.2816 0.0000 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.368582984 Eh

Energy Value Units
HF -554.368583 Eh

Spin

S^2

S**2 before annihilation = 2.0219

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0196 0.0001 3.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0250 -74.3160 -84.9409 0.0000 0.0000 -0.0001

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