GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p213_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322708
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: -553.923888360 Eh

Spin

S^2

S**2 before annihilation = 1.7670

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0237 2.1086 -0.0006 2.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5919 -63.1313 -78.5237 0.1965 0.0003 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -553.923888360 Eh
Zero-point correction 0.154774 Eh
Thermal correction to Energy 0.163957 Eh
Thermal correction to Enthalpy 0.164901 Eh
Thermal correction to Gibbs Free Energy 0.119425 Eh
Sum of electronic and zero-point Energies -553.769114 Eh
Sum of electronic and thermal Energies -553.759932 Eh
Sum of electronic and thermal Enthalpies -553.758988 Eh
Sum of electronic and thermal Free Energies -553.804463 Eh

Spin

S^2

S**2 before annihilation = 1.7670

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0237 2.1086 -0.0006 2.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5919 -63.1313 -78.5237 0.1965 0.0003 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -554.075375948 Eh

Energy Value Units
HF -554.0753759 Eh

Spin

S^2

S**2 before annihilation = 1.7681

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0256 2.1292 -0.0005 2.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7666 -64.4113 -80.0267 0.2312 0.0003 -0.0024

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