GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p92_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322666
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: -553.929171660 Eh

Spin

S^2

S**2 before annihilation = 1.7800

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6352 2.1316 -0.0000 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7639 -63.5252 -78.5146 3.7918 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.929171660 Eh
Zero-point correction 0.155711 Eh
Thermal correction to Energy 0.165169 Eh
Thermal correction to Enthalpy 0.166113 Eh
Thermal correction to Gibbs Free Energy 0.120201 Eh
Sum of electronic and zero-point Energies -553.773460 Eh
Sum of electronic and thermal Energies -553.764003 Eh
Sum of electronic and thermal Enthalpies -553.763058 Eh
Sum of electronic and thermal Free Energies -553.808971 Eh

Spin

S^2

S**2 before annihilation = 1.7800

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6352 2.1316 -0.0000 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7639 -63.5252 -78.5146 3.7918 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.080375643 Eh

Energy Value Units
HF -554.0803756 Eh

Spin

S^2

S**2 before annihilation = 1.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6245 2.1430 -0.0000 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9553 -64.8157 -80.0140 3.9388 0.0000 0.0001

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