GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p91_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322845
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.845171035 Eh

Spin

S^2

S**2 before annihilation = 3.7674

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0975 -2.7577 0.0001 3.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
71.8288 -33.1715 -72.7772 0.2392 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.845171035 Eh
Zero-point correction 0.149398 Eh
Thermal correction to Energy 0.159663 Eh
Thermal correction to Enthalpy 0.160607 Eh
Thermal correction to Gibbs Free Energy 0.112595 Eh
Sum of electronic and zero-point Energies -552.695773 Eh
Sum of electronic and thermal Energies -552.685508 Eh
Sum of electronic and thermal Enthalpies -552.684564 Eh
Sum of electronic and thermal Free Energies -552.732576 Eh

Spin

S^2

S**2 before annihilation = 3.7674

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0975 -2.7577 0.0001 3.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
71.8288 -33.1715 -72.7772 0.2392 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.989742505 Eh

Energy Value Units
HF -552.9897425 Eh

Spin

S^2

S**2 before annihilation = 3.7681

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0904 -2.7703 0.0001 3.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
72.6297 -33.0155 -72.8542 0.1513 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License