GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p211_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323036
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.201672939 Eh

Spin

S^2

S**2 before annihilation = 2.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2446 1.7958 -0.0001 1.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3561 -77.0008 -82.2764 -1.6505 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.201672939 Eh
Zero-point correction 0.156579 Eh
Thermal correction to Energy 0.165844 Eh
Thermal correction to Enthalpy 0.166789 Eh
Thermal correction to Gibbs Free Energy 0.120867 Eh
Sum of electronic and zero-point Energies -554.045094 Eh
Sum of electronic and thermal Energies -554.035828 Eh
Sum of electronic and thermal Enthalpies -554.034884 Eh
Sum of electronic and thermal Free Energies -554.080806 Eh

Spin

S^2

S**2 before annihilation = 2.0144

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2446 1.7958 -0.0001 1.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3560 -77.0008 -82.2764 -1.6505 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.363466730 Eh

Energy Value Units
HF -554.3634667 Eh

Spin

S^2

S**2 before annihilation = 2.0142

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2552 1.8545 -0.0001 1.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7501 -79.6284 -84.9619 -1.8185 0.0002 0.0002

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