GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p91_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322895
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.488518639 Eh

Spin

S^2

S**2 before annihilation = 2.0167

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5500 -2.8509 -0.0001 3.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
23.5546 -44.9548 -76.1544 0.3944 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.488518639 Eh
Zero-point correction 0.152867 Eh
Thermal correction to Energy 0.162728 Eh
Thermal correction to Enthalpy 0.163672 Eh
Thermal correction to Gibbs Free Energy 0.116730 Eh
Sum of electronic and zero-point Energies -553.335651 Eh
Sum of electronic and thermal Energies -553.325791 Eh
Sum of electronic and thermal Enthalpies -553.324847 Eh
Sum of electronic and thermal Free Energies -553.371789 Eh

Spin

S^2

S**2 before annihilation = 2.0167

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5501 -2.8509 -0.0001 3.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
23.5547 -44.9548 -76.1544 0.3944 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.636334956 Eh

Energy Value Units
HF -553.636335 Eh

Spin

S^2

S**2 before annihilation = 2.0171

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5265 -2.8650 -0.0001 3.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
23.8042 -45.2822 -76.7756 0.4062 -0.0006 0.0001

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