GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p92_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322613
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: -553.491226084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 1.7614 -0.0000 1.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
36.9736 -47.2115 -77.4562 -7.1653 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.491226084 Eh
Zero-point correction 0.151531 Eh
Thermal correction to Energy 0.161762 Eh
Thermal correction to Enthalpy 0.162706 Eh
Thermal correction to Gibbs Free Energy 0.116178 Eh
Sum of electronic and zero-point Energies -553.339695 Eh
Sum of electronic and thermal Energies -553.329465 Eh
Sum of electronic and thermal Enthalpies -553.328520 Eh
Sum of electronic and thermal Free Energies -553.375048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 1.7613 -0.0000 1.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
36.9738 -47.2115 -77.4562 -7.1653 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.642004667 Eh

Energy Value Units
HF -553.6420047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3310 1.7274 -0.0000 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
36.9028 -47.5847 -78.0005 -7.2291 -0.0005 0.0002

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