GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p813__M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322732
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: -554.137356234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0411 0.1439 0.0004 1.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9259 -73.9208 -82.2938 0.6980 0.0054 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -554.137356234 Eh
Zero-point correction 0.153501 Eh
Thermal correction to Energy 0.163426 Eh
Thermal correction to Enthalpy 0.164370 Eh
Thermal correction to Gibbs Free Energy 0.118015 Eh
Sum of electronic and zero-point Energies -553.983855 Eh
Sum of electronic and thermal Energies -553.973930 Eh
Sum of electronic and thermal Enthalpies -553.972986 Eh
Sum of electronic and thermal Free Energies -554.019341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0412 0.1439 0.0004 1.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9259 -73.9208 -82.2938 0.6980 0.0054 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -554.301714446 Eh

Energy Value Units
HF -554.3017144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2332 -0.0752 0.0003 1.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1128 -76.5001 -85.1216 0.8329 0.0064 -0.0024

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