GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p214_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322885
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: -552.857560655 Eh

Spin

S^2

S**2 before annihilation = 3.7883

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6833 2.2351 0.0001 2.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
76.6947 -33.8062 -72.7168 3.3114 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.857560655 Eh
Zero-point correction 0.148991 Eh
Thermal correction to Energy 0.159606 Eh
Thermal correction to Enthalpy 0.160550 Eh
Thermal correction to Gibbs Free Energy 0.111574 Eh
Sum of electronic and zero-point Energies -552.708570 Eh
Sum of electronic and thermal Energies -552.697955 Eh
Sum of electronic and thermal Enthalpies -552.697010 Eh
Sum of electronic and thermal Free Energies -552.745987 Eh

Spin

S^2

S**2 before annihilation = 3.7883

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6833 2.2351 0.0001 2.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
76.6946 -33.8062 -72.7168 3.3114 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.002086504 Eh

Energy Value Units
HF -553.0020865 Eh

Spin

S^2

S**2 before annihilation = 3.7887

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8420 2.1709 0.0001 2.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
77.4275 -33.6270 -72.8075 3.2576 0.0000 0.0000

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