GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p814_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322904
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: -553.492915970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.8073 0.0003 2.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
32.1315 -41.1316 -77.5939 0.0000 0.0012 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -553.492915970 Eh
Zero-point correction 0.149429 Eh
Thermal correction to Energy 0.158878 Eh
Thermal correction to Enthalpy 0.159822 Eh
Thermal correction to Gibbs Free Energy 0.114832 Eh
Sum of electronic and zero-point Energies -553.343487 Eh
Sum of electronic and thermal Energies -553.334038 Eh
Sum of electronic and thermal Enthalpies -553.333094 Eh
Sum of electronic and thermal Free Energies -553.378084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.8073 0.0003 2.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
32.1316 -41.1316 -77.5939 0.0000 0.0012 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -553.643476017 Eh

Energy Value Units
HF -553.643476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.8154 0.0002 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
32.1593 -41.6758 -78.1767 0.0000 0.0010 -0.0039

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