GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p21_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322937
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: -553.511475948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9779 4.2611 0.0001 4.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
22.8552 -48.3048 -74.7418 -6.7333 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.511475948 Eh
Zero-point correction 0.155738 Eh
Thermal correction to Energy 0.165424 Eh
Thermal correction to Enthalpy 0.166368 Eh
Thermal correction to Gibbs Free Energy 0.120736 Eh
Sum of electronic and zero-point Energies -553.355738 Eh
Sum of electronic and thermal Energies -553.346052 Eh
Sum of electronic and thermal Enthalpies -553.345108 Eh
Sum of electronic and thermal Free Energies -553.390740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9779 4.2611 0.0001 4.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
22.8553 -48.3048 -74.7417 -6.7332 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.659801916 Eh

Energy Value Units
HF -553.6598019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0151 4.2711 0.0001 4.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3735 -48.8050 -75.4944 -6.8258 -0.0002 0.0002

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