GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p26_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322652
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: -553.483630550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.4132 -0.0008 0.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
38.3070 -48.4621 -77.4767 0.0000 -0.0005 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -553.483630550 Eh
Zero-point correction 0.151516 Eh
Thermal correction to Energy 0.161749 Eh
Thermal correction to Enthalpy 0.162694 Eh
Thermal correction to Gibbs Free Energy 0.116144 Eh
Sum of electronic and zero-point Energies -553.332115 Eh
Sum of electronic and thermal Energies -553.321881 Eh
Sum of electronic and thermal Enthalpies -553.320937 Eh
Sum of electronic and thermal Free Energies -553.367486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.4131 -0.0008 0.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
38.3069 -48.4621 -77.4767 0.0000 -0.0005 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -553.634461101 Eh

Energy Value Units
HF -553.6344611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.3513 -0.0008 0.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
38.2110 -48.8064 -78.0146 0.0000 -0.0005 0.0016

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