GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p114_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322646
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: -553.492839793 Eh

Spin

S^2

S**2 before annihilation = 2.0334

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5645 1.9088 -0.0179 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
13.4274 -41.7282 -75.1645 0.1954 0.3734 -1.0156

JOB |

Energies

Energy Value Units
SCF Done: -553.492839793 Eh
Zero-point correction 0.153281 Eh
Thermal correction to Energy 0.163283 Eh
Thermal correction to Enthalpy 0.164227 Eh
Thermal correction to Gibbs Free Energy 0.117050 Eh
Sum of electronic and zero-point Energies -553.339559 Eh
Sum of electronic and thermal Energies -553.329557 Eh
Sum of electronic and thermal Enthalpies -553.328613 Eh
Sum of electronic and thermal Free Energies -553.375789 Eh

Spin

S^2

S**2 before annihilation = 2.0334

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5645 1.9088 -0.0179 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
13.4275 -41.7282 -75.1645 0.1954 0.3734 -1.0156

JOB |

Energies

Energy Value Units
SCF Done: -553.640929433 Eh

Energy Value Units
HF -553.6409294 Eh

Spin

S^2

S**2 before annihilation = 2.0332

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6160 1.9108 -0.0220 2.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
13.5692 -42.0604 -75.8296 0.2207 0.3819 -1.0016

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