GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p91_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322947
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.928649798 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2462 -2.6999 0.0004 5.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8047 -58.6280 -79.7665 0.7195 0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.928649798 Eh
Zero-point correction 0.153940 Eh
Thermal correction to Energy 0.163770 Eh
Thermal correction to Enthalpy 0.164714 Eh
Thermal correction to Gibbs Free Energy 0.118219 Eh
Sum of electronic and zero-point Energies -553.774709 Eh
Sum of electronic and thermal Energies -553.764880 Eh
Sum of electronic and thermal Enthalpies -553.763936 Eh
Sum of electronic and thermal Free Energies -553.810431 Eh

Spin

S^2

S**2 before annihilation = 0.7610

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2462 -2.6999 0.0004 5.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8047 -58.6279 -79.7665 0.7195 0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.082730977 Eh

Energy Value Units
HF -554.082731 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3076 -2.7391 0.0004 5.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7240 -59.6291 -81.1866 0.8257 0.0015 -0.0000

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