GENERAL INFO

Title: /M062X Q_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479024
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C17H15N
Calculation type: Geometry optimization Minimum
Method(s): UM062X
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: -711.295946601 Eh

Spin

S^2

S**2 before annihilation = 0.7745

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7533 -1.2922 0.3260 11.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3547 -78.6370 -97.9334 5.0108 -8.2973 3.3463

JOB |

Energies

Energy Value Units
SCF Done: -711.295946601 Eh
Zero-point correction 0.275804 Eh
Thermal correction to Energy 0.289732 Eh
Thermal correction to Enthalpy 0.290676 Eh
Thermal correction to Gibbs Free Energy 0.232786 Eh
Sum of electronic and zero-point Energies -711.020143 Eh
Sum of electronic and thermal Energies -711.006215 Eh
Sum of electronic and thermal Enthalpies -711.005271 Eh
Sum of electronic and thermal Free Energies -711.063161 Eh

Spin

S^2

S**2 before annihilation = 0.7745

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7533 -1.2922 0.3261 11.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3547 -78.6370 -97.9334 5.0108 -8.2972 3.3463

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