GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p811_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323010
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: -554.206377323 Eh

Spin

S^2

S**2 before annihilation = 2.0122

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8283 0.5474 0.0000 0.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4376 -74.2096 -82.2711 2.3600 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.206377323 Eh
Zero-point correction 0.156484 Eh
Thermal correction to Energy 0.165740 Eh
Thermal correction to Enthalpy 0.166685 Eh
Thermal correction to Gibbs Free Energy 0.120810 Eh
Sum of electronic and zero-point Energies -554.049894 Eh
Sum of electronic and thermal Energies -554.040637 Eh
Sum of electronic and thermal Enthalpies -554.039693 Eh
Sum of electronic and thermal Free Energies -554.085567 Eh

Spin

S^2

S**2 before annihilation = 2.0122

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8283 0.5473 0.0000 0.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4377 -74.2096 -82.2711 2.3600 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.367902385 Eh

Energy Value Units
HF -554.3679024 Eh

Spin

S^2

S**2 before annihilation = 2.0122

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9144 0.4969 0.0000 1.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6783 -76.4602 -84.9483 2.6239 -0.0001 0.0001

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