GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p914_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322997
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: -554.137356245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0414 0.1439 0.0003 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9263 -73.9207 -82.2937 -0.6982 -0.0032 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -554.137356245 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
-1.0414 0.1439 0.0003 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9263 -73.9207 -82.2937 -0.6982 -0.0032 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -554.301714536 Eh

Energy Value Units
HF -554.3017145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2334 -0.0752 0.0002 1.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1132 -76.5000 -85.1216 -0.8332 -0.0038 -0.0014

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