GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p28_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323032
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: -554.202732261 Eh

Spin

S^2

S**2 before annihilation = 2.0288

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 2.1502 -0.0000 2.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0538 -74.7659 -82.2937 -4.0452 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.202732261 Eh
Zero-point correction 0.156116 Eh
Thermal correction to Energy 0.165386 Eh
Thermal correction to Enthalpy 0.166331 Eh
Thermal correction to Gibbs Free Energy 0.120465 Eh
Sum of electronic and zero-point Energies -554.046616 Eh
Sum of electronic and thermal Energies -554.037346 Eh
Sum of electronic and thermal Enthalpies -554.036402 Eh
Sum of electronic and thermal Free Energies -554.082267 Eh

Spin

S^2

S**2 before annihilation = 2.0288

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 2.1502 -0.0000 2.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0537 -74.7659 -82.2937 -4.0452 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.364280101 Eh

Energy Value Units
HF -554.3642801 Eh

Spin

S^2

S**2 before annihilation = 2.0261

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6971 2.2655 -0.0000 2.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2923 -77.0063 -84.9562 -4.4787 0.0000 0.0002

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