GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p113_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323025
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: -554.229169619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0634 -2.7721 0.0005 2.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9705 -74.9853 -81.8216 -3.5466 0.0027 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.229169619 Eh
Zero-point correction 0.156031 Eh
Thermal correction to Energy 0.165364 Eh
Thermal correction to Enthalpy 0.166308 Eh
Thermal correction to Gibbs Free Energy 0.121458 Eh
Sum of electronic and zero-point Energies -554.073139 Eh
Sum of electronic and thermal Energies -554.063806 Eh
Sum of electronic and thermal Enthalpies -554.062862 Eh
Sum of electronic and thermal Free Energies -554.107712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0634 -2.7721 0.0005 2.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9705 -74.9853 -81.8216 -3.5466 0.0027 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.391728787 Eh

Energy Value Units
HF -554.3917288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -2.8427 0.0009 2.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4791 -76.9947 -84.4822 -3.7839 0.0039 -0.0001

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