GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p91_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322995
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.140001764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6567 -1.1424 0.0003 1.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5341 -74.7067 -82.2850 7.2262 0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.140001764 Eh
Zero-point correction 0.153628 Eh
Thermal correction to Energy 0.163447 Eh
Thermal correction to Enthalpy 0.164391 Eh
Thermal correction to Gibbs Free Energy 0.118403 Eh
Sum of electronic and zero-point Energies -553.986374 Eh
Sum of electronic and thermal Energies -553.976555 Eh
Sum of electronic and thermal Enthalpies -553.975611 Eh
Sum of electronic and thermal Free Energies -554.021599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6567 -1.1424 0.0003 1.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5340 -74.7067 -82.2850 7.2262 0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.304340020 Eh

Energy Value Units
HF -554.30434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8034 -1.0773 0.0003 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4956 -77.4031 -85.1110 8.4700 0.0007 0.0004

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