GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p92_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322716
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.137455273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 1.6134 0.0001 1.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8998 -78.1023 -82.2738 6.6123 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.137455273 Eh
Zero-point correction 0.153728 Eh
Thermal correction to Energy 0.163457 Eh
Thermal correction to Enthalpy 0.164401 Eh
Thermal correction to Gibbs Free Energy 0.118567 Eh
Sum of electronic and zero-point Energies -553.983727 Eh
Sum of electronic and thermal Energies -553.973999 Eh
Sum of electronic and thermal Enthalpies -553.973054 Eh
Sum of electronic and thermal Free Energies -554.018888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2259 1.6134 0.0001 1.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8998 -78.1023 -82.2738 6.6123 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.301574808 Eh

Energy Value Units
HF -554.3015748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2498 1.6028 0.0001 1.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3457 -81.2392 -85.0730 7.5614 -0.0006 0.0000

Report data Creative Commons License
This HTML file Creative Commons License