GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p81_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322908
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: -553.497151026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2934 1.8947 -0.0323 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
30.9159 -41.6478 -77.4075 -1.8284 0.1241 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -553.497151026 Eh
Zero-point correction 0.150309 Eh
Thermal correction to Energy 0.160987 Eh
Thermal correction to Enthalpy 0.161932 Eh
Thermal correction to Gibbs Free Energy 0.114397 Eh
Sum of electronic and zero-point Energies -553.346842 Eh
Sum of electronic and thermal Energies -553.336164 Eh
Sum of electronic and thermal Enthalpies -553.335219 Eh
Sum of electronic and thermal Free Energies -553.382754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2934 1.8947 -0.0323 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
30.9159 -41.6478 -77.4075 -1.8284 0.1241 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -553.647650777 Eh

Energy Value Units
HF -553.6476508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2862 1.8980 -0.0502 1.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
30.9625 -42.1980 -77.9908 -1.8569 0.1289 0.0262

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