GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p21_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323043
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: -554.245374842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1693 3.3901 0.0000 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0259 -75.4802 -82.0534 -5.5058 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.245374842 Eh
Zero-point correction 0.157215 Eh
Thermal correction to Energy 0.166564 Eh
Thermal correction to Enthalpy 0.167508 Eh
Thermal correction to Gibbs Free Energy 0.122582 Eh
Sum of electronic and zero-point Energies -554.088160 Eh
Sum of electronic and thermal Energies -554.078811 Eh
Sum of electronic and thermal Enthalpies -554.077867 Eh
Sum of electronic and thermal Free Energies -554.122793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1693 3.3901 0.0000 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0259 -75.4802 -82.0534 -5.5059 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.410614250 Eh

Energy Value Units
HF -554.4106142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3171 3.6359 0.0000 3.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4067 -77.9597 -84.7479 -6.3164 0.0001 0.0001

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