GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p811_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322681
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: -553.934176234 Eh

Spin

S^2

S**2 before annihilation = 3.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8820 0.8041 -0.0000 1.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8513 -59.8138 -78.4927 2.0362 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.934176234 Eh
Zero-point correction 0.156101 Eh
Thermal correction to Energy 0.165465 Eh
Thermal correction to Enthalpy 0.166409 Eh
Thermal correction to Gibbs Free Energy 0.120019 Eh
Sum of electronic and zero-point Energies -553.778076 Eh
Sum of electronic and thermal Energies -553.768711 Eh
Sum of electronic and thermal Enthalpies -553.767767 Eh
Sum of electronic and thermal Free Energies -553.814157 Eh

Spin

S^2

S**2 before annihilation = 3.7799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8820 0.8041 -0.0000 1.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8513 -59.8138 -78.4927 2.0362 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.085061359 Eh

Energy Value Units
HF -554.0850614 Eh

Spin

S^2

S**2 before annihilation = 3.7800

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9009 0.7666 -0.0000 1.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3635 -60.9081 -79.9926 2.1513 -0.0001 0.0001

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