GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p913_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322616
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.492916125 Eh

Spin

S^2

S**2 before annihilation = 2.0224

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7180 -1.5117 -0.0002 2.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
32.2453 -48.0447 -76.1491 -4.5411 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.492916125 Eh
Zero-point correction 0.153272 Eh
Thermal correction to Energy 0.163077 Eh
Thermal correction to Enthalpy 0.164022 Eh
Thermal correction to Gibbs Free Energy 0.117167 Eh
Sum of electronic and zero-point Energies -553.339644 Eh
Sum of electronic and thermal Energies -553.329839 Eh
Sum of electronic and thermal Enthalpies -553.328894 Eh
Sum of electronic and thermal Free Energies -553.375749 Eh

Spin

S^2

S**2 before annihilation = 2.0224

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7180 -1.5117 -0.0002 2.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
32.2453 -48.0447 -76.1491 -4.5411 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.640349792 Eh

Energy Value Units
HF -553.6403498 Eh

Spin

S^2

S**2 before annihilation = 2.0223

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7093 -1.5059 -0.0002 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
32.5284 -48.4551 -76.7713 -4.6095 0.0002 0.0001

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