GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p16_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322687
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: -553.929770207 Eh

Spin

S^2

S**2 before annihilation = 3.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0503 3.3531 -0.0000 3.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0937 -60.8208 -78.5162 -0.6018 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.929770207 Eh
Zero-point correction 0.155853 Eh
Thermal correction to Energy 0.165221 Eh
Thermal correction to Enthalpy 0.166165 Eh
Thermal correction to Gibbs Free Energy 0.119788 Eh
Sum of electronic and zero-point Energies -553.773918 Eh
Sum of electronic and thermal Energies -553.764549 Eh
Sum of electronic and thermal Enthalpies -553.763605 Eh
Sum of electronic and thermal Free Energies -553.809982 Eh

Spin

S^2

S**2 before annihilation = 3.7796

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0504 3.3531 -0.0000 3.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0937 -60.8208 -78.5162 -0.6018 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.080939794 Eh

Energy Value Units
HF -554.0809398 Eh

Spin

S^2

S**2 before annihilation = 3.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0734 3.4307 -0.0000 3.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6112 -61.9088 -80.0054 -0.6768 0.0000 0.0000

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