GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p17_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322920
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: -553.500352493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0019 -0.0002 1.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
30.8979 -41.7688 -77.5595 0.0000 -0.0004 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -553.500352493 Eh
Zero-point correction 0.149483 Eh
Thermal correction to Energy 0.158896 Eh
Thermal correction to Enthalpy 0.159840 Eh
Thermal correction to Gibbs Free Energy 0.114923 Eh
Sum of electronic and zero-point Energies -553.350870 Eh
Sum of electronic and thermal Energies -553.341456 Eh
Sum of electronic and thermal Enthalpies -553.340512 Eh
Sum of electronic and thermal Free Energies -553.385429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0019 -0.0002 1.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
30.8979 -41.7688 -77.5595 0.0000 -0.0004 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -553.650947540 Eh

Energy Value Units
HF -553.6509475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0010 -0.0002 1.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
30.9246 -42.3233 -78.1380 0.0000 -0.0003 0.0022

Report data Creative Commons License
This HTML file Creative Commons License