GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p92_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322992
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.203501825 Eh

Spin

S^2

S**2 before annihilation = 2.0177

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2201 1.8467 -0.0000 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6052 -77.1490 -82.2876 3.5725 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.203501825 Eh
Zero-point correction 0.156316 Eh
Thermal correction to Energy 0.165576 Eh
Thermal correction to Enthalpy 0.166520 Eh
Thermal correction to Gibbs Free Energy 0.120637 Eh
Sum of electronic and zero-point Energies -554.047186 Eh
Sum of electronic and thermal Energies -554.037926 Eh
Sum of electronic and thermal Enthalpies -554.036981 Eh
Sum of electronic and thermal Free Energies -554.082865 Eh

Spin

S^2

S**2 before annihilation = 2.0177

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2201 1.8467 -0.0000 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6052 -77.1490 -82.2876 3.5725 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.365222756 Eh

Energy Value Units
HF -554.3652228 Eh

Spin

S^2

S**2 before annihilation = 2.0169

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 1.9099 -0.0000 1.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0515 -79.7634 -84.9635 3.9288 0.0001 -0.0002

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