GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p214_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322662
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: -553.533152294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4188 2.1291 -0.0025 3.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
29.4901 -46.7612 -74.3979 1.7220 0.0049 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -553.533152294 Eh
Zero-point correction 0.156367 Eh
Thermal correction to Energy 0.165904 Eh
Thermal correction to Enthalpy 0.166849 Eh
Thermal correction to Gibbs Free Energy 0.121375 Eh
Sum of electronic and zero-point Energies -553.376786 Eh
Sum of electronic and thermal Energies -553.367248 Eh
Sum of electronic and thermal Enthalpies -553.366304 Eh
Sum of electronic and thermal Free Energies -553.411778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4187 2.1291 -0.0025 3.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
29.4900 -46.7612 -74.3979 1.7220 0.0049 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -553.680375197 Eh

Energy Value Units
HF -553.6803752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4541 2.1325 -0.0024 3.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
29.8661 -47.0749 -75.1045 1.5467 0.0053 0.0047

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