GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p911_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322838
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.870084968 Eh

Spin

S^2

S**2 before annihilation = 0.8877

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0363 -1.2052 0.0000 1.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
78.9420 -35.1239 -72.7513 -0.7486 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.870084968 Eh
Zero-point correction 0.150516 Eh
Thermal correction to Energy 0.160772 Eh
Thermal correction to Enthalpy 0.161716 Eh
Thermal correction to Gibbs Free Energy 0.114375 Eh
Sum of electronic and zero-point Energies -552.719569 Eh
Sum of electronic and thermal Energies -552.709313 Eh
Sum of electronic and thermal Enthalpies -552.708368 Eh
Sum of electronic and thermal Free Energies -552.755710 Eh

Spin

S^2

S**2 before annihilation = 0.8877

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0363 -1.2052 0.0000 1.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
78.9420 -35.1239 -72.7513 -0.7486 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.014389699 Eh

Energy Value Units
HF -553.0143897 Eh

Spin

S^2

S**2 before annihilation = 0.8848

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0290 -1.2109 0.0000 1.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
79.7557 -35.0118 -72.8208 -0.8493 -0.0000 0.0001

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