GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p213_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322649
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: -553.455580206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9248 1.9863 0.8875 2.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
31.6838 -49.1279 -75.6952 0.2942 -3.0342 -0.9207

JOB |

Energies

Energy Value Units
SCF Done: -553.455580206 Eh
Zero-point correction 0.151976 Eh
Thermal correction to Energy 0.162061 Eh
Thermal correction to Enthalpy 0.163005 Eh
Thermal correction to Gibbs Free Energy 0.116741 Eh
Sum of electronic and zero-point Energies -553.303604 Eh
Sum of electronic and thermal Energies -553.293519 Eh
Sum of electronic and thermal Enthalpies -553.292575 Eh
Sum of electronic and thermal Free Energies -553.338839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9248 1.9863 0.8875 2.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
31.6838 -49.1279 -75.6952 0.2942 -3.0342 -0.9207

JOB |

Energies

Energy Value Units
SCF Done: -553.603709231 Eh

Energy Value Units
HF -553.6037092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9446 1.9456 0.8343 2.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
31.9383 -49.6490 -76.3412 0.3072 -3.0085 -0.9115

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