GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p91_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322669
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: -553.933355481 Eh

Spin

S^2

S**2 before annihilation = 3.7733

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9788 -1.6423 -0.0000 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2556 -60.4567 -78.5066 4.7287 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.933355481 Eh
Zero-point correction 0.155900 Eh
Thermal correction to Energy 0.165258 Eh
Thermal correction to Enthalpy 0.166202 Eh
Thermal correction to Gibbs Free Energy 0.119851 Eh
Sum of electronic and zero-point Energies -553.777456 Eh
Sum of electronic and thermal Energies -553.768098 Eh
Sum of electronic and thermal Enthalpies -553.767153 Eh
Sum of electronic and thermal Free Energies -553.813505 Eh

Spin

S^2

S**2 before annihilation = 3.7733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9788 -1.6423 -0.0000 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2556 -60.4567 -78.5066 4.7287 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.084430751 Eh

Energy Value Units
HF -554.0844308 Eh

Spin

S^2

S**2 before annihilation = 3.7736

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9945 -1.6617 -0.0000 1.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7885 -61.5796 -80.0097 4.9616 0.0000 -0.0000

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