GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p113_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322645
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: -553.529190266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5409 -2.1785 0.0082 2.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3297 -47.9909 -74.4201 -1.1674 0.0434 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -553.529190266 Eh
Zero-point correction 0.156255 Eh
Thermal correction to Energy 0.165796 Eh
Thermal correction to Enthalpy 0.166740 Eh
Thermal correction to Gibbs Free Energy 0.121266 Eh
Sum of electronic and zero-point Energies -553.372935 Eh
Sum of electronic and thermal Energies -553.363394 Eh
Sum of electronic and thermal Enthalpies -553.362450 Eh
Sum of electronic and thermal Free Energies -553.407924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5409 -2.1785 0.0082 2.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3298 -47.9909 -74.4201 -1.1674 0.0434 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -553.676206728 Eh

Energy Value Units
HF -553.6762067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4894 -2.1704 0.0088 2.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
30.7747 -48.3176 -75.1390 -1.0248 0.0460 -0.0111

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