GENERAL INFO

Title: /Acridine/Acridine-H/Charge_1 q1_p1_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323069
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: -554.614834642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0944 1.7931 -0.2433 4.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3408 -58.1573 -79.8839 -0.7128 -0.2531 2.0229

JOB |

Energies

Energy Value Units
SCF Done: -554.614834642 Eh
Zero-point correction 0.167547 Eh
Thermal correction to Energy 0.177201 Eh
Thermal correction to Enthalpy 0.178145 Eh
Thermal correction to Gibbs Free Energy 0.132684 Eh
Sum of electronic and zero-point Energies -554.447287 Eh
Sum of electronic and thermal Energies -554.437633 Eh
Sum of electronic and thermal Enthalpies -554.436689 Eh
Sum of electronic and thermal Free Energies -554.482150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0945 1.7931 -0.2433 4.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3409 -58.1573 -79.8839 -0.7128 -0.2531 2.0229

JOB |

Energies

Energy Value Units
SCF Done: -554.768972092 Eh

Energy Value Units
HF -554.7689721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1226 1.8279 -0.2561 4.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0504 -59.2802 -81.3529 -0.8309 -0.1879 2.0461

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