GENERAL INFO

Title: /Acridine/Acridine-H/Charge_3 q3_p1_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323051
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.574389674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2594 2.0644 -0.0003 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
72.0210 -28.9323 -73.7170 0.4803 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -553.574389674 Eh
Zero-point correction 0.164226 Eh
Thermal correction to Energy 0.174308 Eh
Thermal correction to Enthalpy 0.175252 Eh
Thermal correction to Gibbs Free Energy 0.128998 Eh
Sum of electronic and zero-point Energies -553.410164 Eh
Sum of electronic and thermal Energies -553.400082 Eh
Sum of electronic and thermal Enthalpies -553.399137 Eh
Sum of electronic and thermal Free Energies -553.445392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2594 2.0644 -0.0003 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
72.0210 -28.9323 -73.7170 0.4802 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -553.719058710 Eh

Energy Value Units
HF -553.7190587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1989 2.0235 -0.0003 2.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
72.8856 -29.0388 -73.8091 0.5629 -0.0003 0.0005

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