GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p813_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322906
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: -553.497206534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6187 2.7439 0.0025 3.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
33.3849 -43.8379 -77.3439 2.2304 -0.1072 -0.8845

JOB |

Energies

Energy Value Units
SCF Done: -553.497206534 Eh
Zero-point correction 0.151284 Eh
Thermal correction to Energy 0.161559 Eh
Thermal correction to Enthalpy 0.162503 Eh
Thermal correction to Gibbs Free Energy 0.115954 Eh
Sum of electronic and zero-point Energies -553.345922 Eh
Sum of electronic and thermal Energies -553.335648 Eh
Sum of electronic and thermal Enthalpies -553.334704 Eh
Sum of electronic and thermal Free Energies -553.381253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6187 2.7439 0.0025 3.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
33.3850 -43.8379 -77.3439 2.2304 -0.1072 -0.8845

JOB |

Energies

Energy Value Units
SCF Done: -553.647591023 Eh

Energy Value Units
HF -553.647591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6017 2.7490 -0.0104 3.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
33.4205 -44.3130 -77.9125 2.2452 -0.0503 -0.8665

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