GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p81_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322957
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: -553.930658068 Eh

Spin

S^2

S**2 before annihilation = 1.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 2.3042 -0.0000 2.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7957 -57.3852 -78.5055 5.2803 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.930658068 Eh
Zero-point correction 0.155265 Eh
Thermal correction to Energy 0.164752 Eh
Thermal correction to Enthalpy 0.165696 Eh
Thermal correction to Gibbs Free Energy 0.119804 Eh
Sum of electronic and zero-point Energies -553.775393 Eh
Sum of electronic and thermal Energies -553.765906 Eh
Sum of electronic and thermal Enthalpies -553.764962 Eh
Sum of electronic and thermal Free Energies -553.810854 Eh

Spin

S^2

S**2 before annihilation = 1.7819

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 2.3042 -0.0000 2.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7957 -57.3852 -78.5055 5.2802 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.081864235 Eh

Energy Value Units
HF -554.0818642 Eh

Spin

S^2

S**2 before annihilation = 1.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 2.3209 -0.0000 2.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6331 -58.3143 -80.0038 5.5401 -0.0000 0.0001

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