GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p914_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322996
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: -554.206260143 Eh

Spin

S^2

S**2 before annihilation = 2.0157

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3823 0.6206 0.0000 0.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9512 -74.0685 -82.2845 -0.2953 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.206260143 Eh
Zero-point correction 0.156277 Eh
Thermal correction to Energy 0.165532 Eh
Thermal correction to Enthalpy 0.166477 Eh
Thermal correction to Gibbs Free Energy 0.120639 Eh
Sum of electronic and zero-point Energies -554.049983 Eh
Sum of electronic and thermal Energies -554.040728 Eh
Sum of electronic and thermal Enthalpies -554.039783 Eh
Sum of electronic and thermal Free Energies -554.085621 Eh

Spin

S^2

S**2 before annihilation = 2.0157

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3823 0.6206 0.0000 0.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9513 -74.0685 -82.2845 -0.2953 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.367750708 Eh

Energy Value Units
HF -554.3677507 Eh

Spin

S^2

S**2 before annihilation = 2.0152

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4540 0.5820 0.0000 0.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2523 -76.3145 -84.9614 -0.3402 -0.0001 0.0001

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