GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p16_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322914
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.492351156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0978 0.7237 -0.0001 1.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4853 -45.0458 -77.5182 -2.9003 -0.0012 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -553.492351156 Eh
Zero-point correction 0.150561 Eh
Thermal correction to Energy 0.160358 Eh
Thermal correction to Enthalpy 0.161303 Eh
Thermal correction to Gibbs Free Energy 0.115622 Eh
Sum of electronic and zero-point Energies -553.341790 Eh
Sum of electronic and thermal Energies -553.331993 Eh
Sum of electronic and thermal Enthalpies -553.331049 Eh
Sum of electronic and thermal Free Energies -553.376729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0978 0.7237 -0.0001 1.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4852 -45.0458 -77.5182 -2.9002 -0.0012 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -553.643049081 Eh

Energy Value Units
HF -553.6430491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0847 0.6895 -0.0002 1.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4524 -45.4920 -78.0743 -2.9422 -0.0011 0.0023

Report data Creative Commons License
This HTML file Creative Commons License