GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p214_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322700
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: -553.921093192 Eh

Spin

S^2

S**2 before annihilation = 1.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5539 2.3332 0.0001 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5672 -60.3190 -78.5158 0.9070 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.921093192 Eh
Zero-point correction 0.155026 Eh
Thermal correction to Energy 0.164733 Eh
Thermal correction to Enthalpy 0.165678 Eh
Thermal correction to Gibbs Free Energy 0.119318 Eh
Sum of electronic and zero-point Energies -553.766067 Eh
Sum of electronic and thermal Energies -553.756360 Eh
Sum of electronic and thermal Enthalpies -553.755416 Eh
Sum of electronic and thermal Free Energies -553.801776 Eh

Spin

S^2

S**2 before annihilation = 1.7819

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5539 2.3332 0.0001 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5672 -60.3190 -78.5158 0.9070 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.072403724 Eh

Energy Value Units
HF -554.0724037 Eh

Spin

S^2

S**2 before annihilation = 1.7811

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6002 2.3914 0.0001 2.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1580 -61.4089 -80.0093 0.9534 -0.0005 -0.0003

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