GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p21_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322713
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: -553.917562710 Eh

Spin

S^2

S**2 before annihilation = 3.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7436 3.4646 -0.0001 3.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1744 -61.4629 -78.5784 -4.9873 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.917562710 Eh
Zero-point correction 0.156197 Eh
Thermal correction to Energy 0.165585 Eh
Thermal correction to Enthalpy 0.166530 Eh
Thermal correction to Gibbs Free Energy 0.120102 Eh
Sum of electronic and zero-point Energies -553.761366 Eh
Sum of electronic and thermal Energies -553.751977 Eh
Sum of electronic and thermal Enthalpies -553.751033 Eh
Sum of electronic and thermal Free Energies -553.797461 Eh

Spin

S^2

S**2 before annihilation = 3.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7436 3.4646 -0.0001 3.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1744 -61.4629 -78.5784 -4.9872 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.068190739 Eh

Energy Value Units
HF -554.0681907 Eh

Spin

S^2

S**2 before annihilation = 3.7744

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7764 3.5287 -0.0001 3.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6271 -62.5183 -80.0604 -5.1472 0.0000 0.0001

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