GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p113_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322644
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: -553.507202273 Eh

Spin

S^2

S**2 before annihilation = 2.0327

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1510 -2.1866 -0.0009 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1272 -45.9704 -76.0915 -1.4541 -0.0021 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -553.507202273 Eh
Zero-point correction 0.153098 Eh
Thermal correction to Energy 0.162938 Eh
Thermal correction to Enthalpy 0.163882 Eh
Thermal correction to Gibbs Free Energy 0.117056 Eh
Sum of electronic and zero-point Energies -553.354104 Eh
Sum of electronic and thermal Energies -553.344264 Eh
Sum of electronic and thermal Enthalpies -553.343320 Eh
Sum of electronic and thermal Free Energies -553.390146 Eh

Spin

S^2

S**2 before annihilation = 2.0327

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1510 -2.1866 -0.0009 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1272 -45.9705 -76.0915 -1.4541 -0.0021 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -553.654597456 Eh

Energy Value Units
HF -553.6545975 Eh

Spin

S^2

S**2 before annihilation = 2.0325

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1609 -2.1967 -0.0009 3.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5320 -46.3128 -76.7254 -1.4532 -0.0021 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License