GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p111_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323024
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: -554.154138804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2612 -0.7753 -0.0002 1.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4418 -74.4444 -82.2839 -3.8375 -0.0010 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -554.154138804 Eh
Zero-point correction 0.153439 Eh
Thermal correction to Energy 0.163371 Eh
Thermal correction to Enthalpy 0.164315 Eh
Thermal correction to Gibbs Free Energy 0.117867 Eh
Sum of electronic and zero-point Energies -554.000700 Eh
Sum of electronic and thermal Energies -553.990768 Eh
Sum of electronic and thermal Enthalpies -553.989823 Eh
Sum of electronic and thermal Free Energies -554.036272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2612 -0.7753 -0.0002 1.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4418 -74.4444 -82.2839 -3.8375 -0.0010 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -554.318360268 Eh

Energy Value Units
HF -554.3183603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4175 -0.7132 -0.0002 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9985 -77.0884 -85.1107 -4.5083 -0.0012 -0.0065

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