GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p28_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323033
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: -554.130230286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 2.0556 0.0005 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3605 -75.2224 -82.3155 -5.4206 -0.0099 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -554.130230286 Eh
Zero-point correction 0.153027 Eh
Thermal correction to Energy 0.163095 Eh
Thermal correction to Enthalpy 0.164039 Eh
Thermal correction to Gibbs Free Energy 0.117203 Eh
Sum of electronic and zero-point Energies -553.977203 Eh
Sum of electronic and thermal Energies -553.967135 Eh
Sum of electronic and thermal Enthalpies -553.966191 Eh
Sum of electronic and thermal Free Energies -554.013028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 2.0556 0.0005 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3605 -75.2224 -82.3155 -5.4206 -0.0099 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -554.294714322 Eh

Energy Value Units
HF -554.2947143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5237 2.2070 0.0004 2.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3025 -77.8721 -85.1207 -6.3907 -0.0117 -0.0124

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