GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p82_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322726
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
Zero-point correction 0.153025 Eh
Thermal correction to Energy 0.163097 Eh
Thermal correction to Enthalpy 0.164041 Eh
Thermal correction to Gibbs Free Energy 0.117186 Eh
Sum of electronic and zero-point Energies -553.977207 Eh
Sum of electronic and thermal Energies -553.967136 Eh
Sum of electronic and thermal Enthalpies -553.966191 Eh
Sum of electronic and thermal Free Energies -554.013046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3192 2.0496 0.0001 2.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3942 -75.2194 -82.3152 5.4220 0.0102 -0.0098

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Energies

Energy Value Units
SCF Done: -554.294712600 Eh

Energy Value Units
HF -554.2947126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5485 2.1999 0.0000 2.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3392 -77.8667 -85.1201 6.3918 0.0120 -0.0112

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