GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p81_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322727
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.206015309 Eh

Spin

S^2

S**2 before annihilation = 2.0140

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0519 1.9097 0.0000 1.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7550 -72.3078 -82.2857 5.3120 0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.206015309 Eh
Zero-point correction 0.156067 Eh
Thermal correction to Energy 0.165333 Eh
Thermal correction to Enthalpy 0.166278 Eh
Thermal correction to Gibbs Free Energy 0.120452 Eh
Sum of electronic and zero-point Energies -554.049949 Eh
Sum of electronic and thermal Energies -554.040682 Eh
Sum of electronic and thermal Enthalpies -554.039738 Eh
Sum of electronic and thermal Free Energies -554.085563 Eh

Spin

S^2

S**2 before annihilation = 2.0140

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0519 1.9097 0.0000 1.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7550 -72.3078 -82.2857 5.3120 0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.367510827 Eh

Energy Value Units
HF -554.3675108 Eh

Spin

S^2

S**2 before annihilation = 2.0135

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0544 1.9928 -0.0000 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7824 -74.2436 -84.9480 5.9288 0.0003 -0.0000

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