GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p19_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323020
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: -554.207219576 Eh

Spin

S^2

S**2 before annihilation = 2.0267

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3484 -1.6025 -0.0000 1.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3798 -74.6967 -82.2809 -4.7871 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.207219576 Eh
Zero-point correction 0.156205 Eh
Thermal correction to Energy 0.165461 Eh
Thermal correction to Enthalpy 0.166405 Eh
Thermal correction to Gibbs Free Energy 0.120568 Eh
Sum of electronic and zero-point Energies -554.051014 Eh
Sum of electronic and thermal Energies -554.041759 Eh
Sum of electronic and thermal Enthalpies -554.040814 Eh
Sum of electronic and thermal Free Energies -554.086652 Eh

Spin

S^2

S**2 before annihilation = 2.0267

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3484 -1.6025 -0.0000 1.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3798 -74.6967 -82.2809 -4.7871 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.368819297 Eh

Energy Value Units
HF -554.3688193 Eh

Spin

S^2

S**2 before annihilation = 2.0245

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4189 -1.6343 -0.0000 1.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6154 -77.0085 -84.9545 -5.3174 0.0000 0.0000

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