GENERAL INFO

Title: /Acridine/Acridine-H/Charge_0 q0_p1_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323079
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.895764662 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7759 2.3791 -0.0000 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1071 -73.2512 -83.1191 -2.8470 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.895764662 Eh
Zero-point correction 0.169198 Eh
Thermal correction to Energy 0.178473 Eh
Thermal correction to Enthalpy 0.179417 Eh
Thermal correction to Gibbs Free Energy 0.133925 Eh
Sum of electronic and zero-point Energies -554.726566 Eh
Sum of electronic and thermal Energies -554.717292 Eh
Sum of electronic and thermal Enthalpies -554.716348 Eh
Sum of electronic and thermal Free Energies -554.761840 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7759 2.3791 -0.0000 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1071 -73.2512 -83.1191 -2.8470 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -555.057625842 Eh

Energy Value Units
HF -555.0576258 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8640 2.4970 -0.0000 2.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5865 -75.2282 -85.7986 -3.1787 -0.0004 -0.0001

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