GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p913_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322664
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.927107808 Eh

Spin

S^2

S**2 before annihilation = 1.0413

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.6322 -0.0014 0.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6546 -60.4490 -79.7386 -0.0008 0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -553.927107808 Eh
Zero-point correction 0.151876 Eh
Thermal correction to Energy 0.161702 Eh
Thermal correction to Enthalpy 0.162647 Eh
Thermal correction to Gibbs Free Energy 0.115662 Eh
Sum of electronic and zero-point Energies -553.775232 Eh
Sum of electronic and thermal Energies -553.765405 Eh
Sum of electronic and thermal Enthalpies -553.764461 Eh
Sum of electronic and thermal Free Energies -553.811445 Eh

Spin

S^2

S**2 before annihilation = 1.0413

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.6322 -0.0014 0.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6546 -60.4491 -79.7386 -0.0008 0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -554.080148735 Eh

Energy Value Units
HF -554.0801487 Eh

Spin

S^2

S**2 before annihilation = 1.0327

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.5816 -0.0013 0.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2378 -61.6411 -81.1596 -0.0008 0.0001 0.0010

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