GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p811_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323011
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: -554.160883056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7622 0.0604 0.0000 0.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7974 -73.7910 -82.2386 3.0948 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.160883056 Eh
Zero-point correction 0.154134 Eh
Thermal correction to Energy 0.163877 Eh
Thermal correction to Enthalpy 0.164821 Eh
Thermal correction to Gibbs Free Energy 0.119087 Eh
Sum of electronic and zero-point Energies -554.006749 Eh
Sum of electronic and thermal Energies -553.997006 Eh
Sum of electronic and thermal Enthalpies -553.996062 Eh
Sum of electronic and thermal Free Energies -554.041796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7623 0.0604 0.0000 0.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7975 -73.7910 -82.2386 3.0948 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.325198497 Eh

Energy Value Units
HF -554.3251985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9010 -0.1167 0.0000 0.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3488 -76.3020 -85.0557 3.6227 0.0001 -0.0000

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