GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p17_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322690
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.929891642 Eh

Spin

S^2

S**2 before annihilation = 1.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2095 -0.0001 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7713 -57.5492 -78.5031 0.0000 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.929891642 Eh
Zero-point correction 0.154730 Eh
Thermal correction to Energy 0.164344 Eh
Thermal correction to Enthalpy 0.165288 Eh
Thermal correction to Gibbs Free Energy 0.119178 Eh
Sum of electronic and zero-point Energies -553.775162 Eh
Sum of electronic and thermal Energies -553.765548 Eh
Sum of electronic and thermal Enthalpies -553.764604 Eh
Sum of electronic and thermal Free Energies -553.810714 Eh

Spin

S^2

S**2 before annihilation = 1.7882

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2095 -0.0001 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7713 -57.5492 -78.5031 0.0000 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.081231595 Eh

Energy Value Units
HF -554.0812316 Eh

Spin

S^2

S**2 before annihilation = 1.7877

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2557 -0.0001 3.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6383 -58.4743 -79.9990 0.0000 0.0001 0.0003

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