GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p19_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323021
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: -554.140000558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6550 -1.1440 -0.0004 1.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5190 -74.7076 -82.2848 -7.2183 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -554.140000558 Eh
Zero-point correction 0.153627 Eh
Thermal correction to Energy 0.163446 Eh
Thermal correction to Enthalpy 0.164390 Eh
Thermal correction to Gibbs Free Energy 0.118404 Eh
Sum of electronic and zero-point Energies -553.986374 Eh
Sum of electronic and thermal Energies -553.976555 Eh
Sum of electronic and thermal Enthalpies -553.975611 Eh
Sum of electronic and thermal Free Energies -554.021596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6550 -1.1440 -0.0004 1.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5189 -74.7076 -82.2848 -7.2183 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -554.304345968 Eh

Energy Value Units
HF -554.304346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 -1.0790 -0.0004 1.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4805 -77.4050 -85.1111 -8.4628 0.0005 -0.0005

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