GENERAL INFO

Title: /M062X Q_ST_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479089
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: -711.228441787 Eh

Spin

S^2

S**2 before annihilation = 0.7648

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5070 -2.7373 -1.2394 7.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4394 -90.4748 -83.3105 6.6573 -7.4668 10.6868

JOB |

Energies

Energy Value Units
SCF Done: -711.228441787 Eh
Zero-point correction 0.273010 Eh
Thermal correction to Energy 0.288298 Eh
Thermal correction to Enthalpy 0.289242 Eh
Thermal correction to Gibbs Free Energy 0.228223 Eh
Sum of electronic and zero-point Energies -710.955432 Eh
Sum of electronic and thermal Energies -710.940144 Eh
Sum of electronic and thermal Enthalpies -710.939200 Eh
Sum of electronic and thermal Free Energies -711.000219 Eh

Spin

S^2

S**2 before annihilation = 0.7648

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5071 -2.7373 -1.2394 7.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4394 -90.4748 -83.3105 6.6573 -7.4668 10.6868

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