GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p29_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323035
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: -554.137453004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2445 1.6064 -0.0000 1.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8852 -78.1047 -82.2742 -6.6002 -0.0009 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -554.137453004 Eh
Zero-point correction 0.153728 Eh
Thermal correction to Energy 0.163455 Eh
Thermal correction to Enthalpy 0.164400 Eh
Thermal correction to Gibbs Free Energy 0.118570 Eh
Sum of electronic and zero-point Energies -553.983725 Eh
Sum of electronic and thermal Energies -553.973998 Eh
Sum of electronic and thermal Enthalpies -553.973053 Eh
Sum of electronic and thermal Free Energies -554.018883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2445 1.6064 -0.0000 1.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8852 -78.1047 -82.2742 -6.6002 -0.0009 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -554.301578904 Eh

Energy Value Units
HF -554.3015789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2701 1.5945 0.0000 1.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3299 -81.2433 -85.0739 -7.5494 -0.0011 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License