GENERAL INFO

Title: /Acridine/Acridine-H/Charge_1 q1_p8_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323070
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.610235825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9762 1.9870 -0.1427 4.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1978 -57.8550 -79.8559 0.5816 0.3516 -1.6828

JOB |

Energies

Energy Value Units
SCF Done: -554.610235825 Eh
Zero-point correction 0.167656 Eh
Thermal correction to Energy 0.177300 Eh
Thermal correction to Enthalpy 0.178245 Eh
Thermal correction to Gibbs Free Energy 0.132791 Eh
Sum of electronic and zero-point Energies -554.442580 Eh
Sum of electronic and thermal Energies -554.432936 Eh
Sum of electronic and thermal Enthalpies -554.431991 Eh
Sum of electronic and thermal Free Energies -554.477445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9762 1.9870 -0.1427 4.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1978 -57.8550 -79.8559 0.5816 0.3516 -1.6828

JOB |

Energies

Energy Value Units
SCF Done: -554.763884428 Eh

Energy Value Units
HF -554.7638844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0132 2.0217 -0.1658 4.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8699 -58.9779 -81.3324 0.6188 0.4634 -1.7341

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