GENERAL INFO

Title: /Acridine/Acridine-H/Charge_0 q0_p2_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323075
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.892222810 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 2.6326 -0.0001 2.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2449 -75.7921 -83.1277 -1.7297 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.892222810 Eh
Zero-point correction 0.169275 Eh
Thermal correction to Energy 0.178552 Eh
Thermal correction to Enthalpy 0.179496 Eh
Thermal correction to Gibbs Free Energy 0.133964 Eh
Sum of electronic and zero-point Energies -554.722948 Eh
Sum of electronic and thermal Energies -554.713671 Eh
Sum of electronic and thermal Enthalpies -554.712727 Eh
Sum of electronic and thermal Free Energies -554.758258 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 2.6326 -0.0001 2.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2449 -75.7921 -83.1277 -1.7297 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -555.054158269 Eh

Energy Value Units
HF -555.0541583 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2275 2.7839 -0.0000 2.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9086 -78.0890 -85.8087 -1.8990 0.0001 0.0002

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