GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p914_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322566
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: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.845323484 Eh

Spin

S^2

S**2 before annihilation = 3.7635

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0022 2.0828 0.0000 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
68.7394 -31.8927 -72.7699 -4.0549 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.845323484 Eh
Zero-point correction 0.149280 Eh
Thermal correction to Energy 0.159618 Eh
Thermal correction to Enthalpy 0.160562 Eh
Thermal correction to Gibbs Free Energy 0.112339 Eh
Sum of electronic and zero-point Energies -552.696044 Eh
Sum of electronic and thermal Energies -552.685705 Eh
Sum of electronic and thermal Enthalpies -552.684761 Eh
Sum of electronic and thermal Free Energies -552.732985 Eh

Spin

S^2

S**2 before annihilation = 3.7635

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0023 2.0828 0.0000 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
68.7395 -31.8927 -72.7699 -4.0549 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.990208553 Eh

Energy Value Units
HF -552.9902086 Eh

Spin

S^2

S**2 before annihilation = 3.7644

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0572 2.0648 0.0000 2.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
69.4913 -31.6980 -72.8534 -4.0983 -0.0001 0.0000

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