GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p114_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322974
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.920332458 Eh

Spin

S^2

S**2 before annihilation = 3.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2232 2.1489 0.0000 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0083 -56.8827 -78.5645 -0.6887 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.920332458 Eh
Zero-point correction 0.155875 Eh
Thermal correction to Energy 0.165273 Eh
Thermal correction to Enthalpy 0.166217 Eh
Thermal correction to Gibbs Free Energy 0.119809 Eh
Sum of electronic and zero-point Energies -553.764458 Eh
Sum of electronic and thermal Energies -553.755059 Eh
Sum of electronic and thermal Enthalpies -553.754115 Eh
Sum of electronic and thermal Free Energies -553.800523 Eh

Spin

S^2

S**2 before annihilation = 3.7695

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2232 2.1489 0.0000 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0084 -56.8827 -78.5645 -0.6887 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.071126837 Eh

Energy Value Units
HF -554.0711268 Eh

Spin

S^2

S**2 before annihilation = 3.7705

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2519 2.1777 -0.0000 3.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7552 -57.7834 -80.0574 -0.7071 0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License