GENERAL INFO

Title: /Acridine/Acridine-H/Charge_0 q0_p9_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323081
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.895999315 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4443 1.0727 0.0000 1.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8577 -75.2676 -83.1179 1.9903 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.895999315 Eh
Zero-point correction 0.169408 Eh
Thermal correction to Energy 0.178672 Eh
Thermal correction to Enthalpy 0.179616 Eh
Thermal correction to Gibbs Free Energy 0.134111 Eh
Sum of electronic and zero-point Energies -554.726591 Eh
Sum of electronic and thermal Energies -554.717328 Eh
Sum of electronic and thermal Enthalpies -554.716384 Eh
Sum of electronic and thermal Free Energies -554.761888 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4443 1.0727 0.0000 1.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8577 -75.2676 -83.1179 1.9903 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -555.057850797 Eh

Energy Value Units
HF -555.0578508 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4611 1.0652 0.0000 1.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5550 -77.5906 -85.8117 2.2049 -0.0001 0.0001

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