GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p914_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322944
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: -553.933681144 Eh

Spin

S^2

S**2 before annihilation = 3.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9012 0.8423 -0.0001 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1553 -59.6823 -78.5038 0.2043 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.933681144 Eh
Zero-point correction 0.155966 Eh
Thermal correction to Energy 0.165321 Eh
Thermal correction to Enthalpy 0.166265 Eh
Thermal correction to Gibbs Free Energy 0.119921 Eh
Sum of electronic and zero-point Energies -553.777715 Eh
Sum of electronic and thermal Energies -553.768360 Eh
Sum of electronic and thermal Enthalpies -553.767416 Eh
Sum of electronic and thermal Free Energies -553.813760 Eh

Spin

S^2

S**2 before annihilation = 3.7801

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9013 0.8423 -0.0001 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1553 -59.6823 -78.5038 0.2043 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.084626831 Eh

Energy Value Units
HF -554.0846268 Eh

Spin

S^2

S**2 before annihilation = 3.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9050 0.8166 -0.0001 1.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7021 -60.7728 -80.0075 0.1778 0.0000 0.0001

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