GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p911_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323001
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: -554.180768724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2707 1.1911 0.0000 1.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0358 -78.0718 -82.2145 2.6503 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.180768724 Eh
Zero-point correction 0.154687 Eh
Thermal correction to Energy 0.164245 Eh
Thermal correction to Enthalpy 0.165189 Eh
Thermal correction to Gibbs Free Energy 0.119661 Eh
Sum of electronic and zero-point Energies -554.026082 Eh
Sum of electronic and thermal Energies -554.016524 Eh
Sum of electronic and thermal Enthalpies -554.015580 Eh
Sum of electronic and thermal Free Energies -554.061108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2707 1.1911 0.0000 1.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0360 -78.0718 -82.2145 2.6504 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.343325180 Eh

Energy Value Units
HF -554.3433252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2145 1.3173 0.0000 1.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5157 -80.5711 -84.9008 2.6728 0.0001 0.0001

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