GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p81_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322956
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.931698988 Eh

Spin

S^2

S**2 before annihilation = 3.7773

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 2.1278 -0.0000 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9308 -57.3840 -78.5093 4.7685 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.931698988 Eh
Zero-point correction 0.155704 Eh
Thermal correction to Energy 0.165080 Eh
Thermal correction to Enthalpy 0.166025 Eh
Thermal correction to Gibbs Free Energy 0.119662 Eh
Sum of electronic and zero-point Energies -553.775995 Eh
Sum of electronic and thermal Energies -553.766619 Eh
Sum of electronic and thermal Enthalpies -553.765674 Eh
Sum of electronic and thermal Free Energies -553.812037 Eh

Spin

S^2

S**2 before annihilation = 3.7773

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 2.1278 -0.0000 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9308 -57.3840 -78.5093 4.7685 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.082825557 Eh

Energy Value Units
HF -554.0828256 Eh

Spin

S^2

S**2 before annihilation = 3.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 2.1597 -0.0000 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7366 -58.3125 -80.0054 5.0411 -0.0000 -0.0000

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