GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p911_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322898
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.526188300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9506 0.1499 0.0022 3.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
21.7990 -42.3572 -77.1540 0.5491 0.0094 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -553.526188300 Eh
Zero-point correction 0.153776 Eh
Thermal correction to Energy 0.164713 Eh
Thermal correction to Enthalpy 0.165657 Eh
Thermal correction to Gibbs Free Energy 0.116978 Eh
Sum of electronic and zero-point Energies -553.372412 Eh
Sum of electronic and thermal Energies -553.361476 Eh
Sum of electronic and thermal Enthalpies -553.360531 Eh
Sum of electronic and thermal Free Energies -553.409211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9506 0.1499 0.0022 3.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
21.7990 -42.3572 -77.1540 0.5491 0.0094 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -553.682470211 Eh

Energy Value Units
HF -553.6824702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9239 0.1293 0.0025 3.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
21.7202 -42.4740 -77.8536 0.4686 0.0107 -0.0071

Report data Creative Commons License
This HTML file Creative Commons License