GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p211_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322712
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: -553.934453241 Eh

Spin

S^2

S**2 before annihilation = 1.6509

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4132 1.9483 -0.0002 1.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0502 -63.5101 -78.4949 -1.6000 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.934453241 Eh
Zero-point correction 0.155678 Eh
Thermal correction to Energy 0.165136 Eh
Thermal correction to Enthalpy 0.166080 Eh
Thermal correction to Gibbs Free Energy 0.120137 Eh
Sum of electronic and zero-point Energies -553.778775 Eh
Sum of electronic and thermal Energies -553.769318 Eh
Sum of electronic and thermal Enthalpies -553.768373 Eh
Sum of electronic and thermal Free Energies -553.814316 Eh

Spin

S^2

S**2 before annihilation = 1.6509

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4131 1.9483 -0.0002 1.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0502 -63.5101 -78.4949 -1.6000 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.085721995 Eh

Energy Value Units
HF -554.085722 Eh

Spin

S^2

S**2 before annihilation = 1.6510

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4135 1.9492 -0.0002 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2459 -64.7526 -79.9851 -1.6326 0.0002 0.0002

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